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Molecule
N2-[(1,1-Dimethylethoxy)Carbonyl]-N6-[(Phenylmethoxy)Carbonyl]-L-Lysine 2,5-Dioxo-1-Pyrrolidinyl Ester
CAS: 34404-36-9 · C23H31N3O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34404-36-9
- Molecular Formula
- C23H31N3O8
- Molecular Mass
- 477.51 g/mol
Identifiers
CAS Registry Number
34404-36-9
SMILES
CC(C)(C)OC(O)=N[C@@H](CCCCN=C(O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O
InChI Key
YWLICOCXPNQJPC-KRWDZBQOSA-N
InChI
InChI=1S/C23H31N3O8/c1-23(2,3)33-22(31)25-17(20(29)34-26-18(27)12-13-19(26)28)11-7-8-14-24-21(30)32-15-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,24,30)(H,25,31)/t17-/m0/s1
Names and Synonyms
- N2-[(1,1-Dimethylethoxy)Carbonyl]-N6-[(Phenylmethoxy)Carbonyl]-L-Lysine 2,5-Dioxo-1-Pyrrolidinyl Ester Synonym
- L-Lysine, N2-[(1,1-dimethylethoxy)carbonyl]-N6-[(phenylmethoxy)carbonyl]-, 2,5-dioxo-1-pyrrolidinyl ester Synonym
- Carbamic acid, [5-[[(1,1-dimethylethoxy)carbonyl]amino]-6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-, phenylmethyl ester, (S)- Synonym
- Succinimide, N-[(N2,N6-dicarboxy-L-lysyl)oxy]-, N6-benzyl tert-butyl ester Synonym
- Carbamic acid, [(5S)-5-[[(1,1-dimethylethoxy)carbonyl]amino]-6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-, phenylmethyl ester Synonym
- N2-[(1,1-Dimethylethoxy)carbonyl]-N6-[(phenylmethoxy)carbonyl]-L-lysine 2,5-dioxo-1-pyrrolidinyl ester Synonym
- Nα-(tert-Butyloxycarbonyl)-Nε-(benzyloxycarbonyl)-L-lysine N-hydroxysuccinimide ester Synonym
- α-(tert-Butyloxycarbonyl)-ε-(carbobenzoxy)-L-lysine ester with N-hydroxysuccinimide Synonym
- tert-Butyloxycarbonyl-benzyloxycarbonyl-L-lysine N-hydroxysuccinimide ester Synonym
- (2,5-Dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 477.51 g/mol | CAS Common Chemistry |
| 477.5140000000003 g/mol | RDKit | |
| 477.514 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NCCCCC(NC(=O)OC(C)(C)C)C(=O)ON2C(=O)CCC2=O | CAS Common Chemistry |
| InChI | InChI=1S/C23H31N3O8/c1-23(2,3)33-22(31)25-17(20(29)34-26-18(27)12-13-19(26)28)11-7-8-14-24-21(30)32-15-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,24,30)(H,25,31)/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YWLICOCXPNQJPC-KRWDZBQOSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | N2-[(1,1-Dimethylethoxy)carbonyl]-N6-[(phenylmethoxy)carbonyl]-L-lysine 2,5-dioxo-1-pyrrolidinyl ester | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 147.32 Ų | RDKit |
| 147.09 Ų | chempirical lib | |
| LogP | 2.9924000000000017 | RDKit |
| 2.9924 | RDKit | |
| 2.76 | chempirical lib | |
| Molar Refractivity | 121.88160000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5217 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 477.21111495199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 477.51 g/mol. Edit any field — others recompute live.
