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Molecule
1,1-Dimethylethyl N-[(1S,3S,4S)-4-Amino-3-Hydroxy-5-Phenyl-1-(Phenylmethyl)Pentyl]Carbamate Butanedioate (2:1)
CAS: 183388-64-9 · C27H38N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 183388-64-9
- Molecular Formula
- C27H38N2O7
- Molecular Mass
- 502.61 g/mol
Identifiers
CAS Registry Number
183388-64-9
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1.O=C(O)CCC(=O)O
InChI Key
ZICUGSIJUKRRJL-OCIDDWSYSA-N
InChI
InChI=1S/C23H32N2O3.C4H6O4/c1-23(2,3)28-22(27)25-19(14-17-10-6-4-7-11-17)16-21(26)20(24)15-18-12-8-5-9-13-18;5-3(6)1-2-4(7)8/h4-13,19-21,26H,14-16,24H2,1-3H3,(H,25,27);1-2H2,(H,5,6)(H,7,8)/t19-,20-,21-;/m0./s1
Names and Synonyms
- 1,1-Dimethylethyl N-[(1S,3S,4S)-4-Amino-3-Hydroxy-5-Phenyl-1-(Phenylmethyl)Pentyl]Carbamate Butanedioate (2:1) Systematic Name
- Butanedioic acid, compd. with 1,1-dimethylethyl N-[(1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamate (1:2) Synonym
- Butanedioic acid, compd. with [1S-(1R*,3R*,4R*)]-1,1-dimethylethyl [4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamate (1:2) Synonym
- Butanedioic acid, compd. with 1,1-dimethylethyl [(1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamate (1:2) Synonym
- Carbamic acid, [4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]-, 1,1-dimethylethyl ester, [1S-(1R*,3R*,4R*)]-, butanedioate (2:1) (salt) Synonym
- Carbamic acid, [(1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]-, 1,1-dimethylethyl ester, butanedioate (2:1) (salt) Synonym
- 1,1-Dimethylethyl N-[(1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamate butanedioate (2:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 502.61 g/mol | CAS Common Chemistry |
| 502.6080000000003 g/mol | RDKit | |
| 502.608 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)O.O=C(OC(C)(C)C)NC(CC=1C=CC=CC1)CC(O)C(N)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C23H32N2O3.C4H6O4/c1-23(2,3)28-22(27)25-19(14-17-10-6-4-7-11-17)16-21(26)20(24)15-18-12-8-5-9-13-18;5-3(6)1-2-4(7)8/h4-13,19-21,26H,14-16,24H2,1-3H3,(H,25,27);1-2H2,(H,5,6)(H,7,8)/t19-,20-,21-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZICUGSIJUKRRJL-OCIDDWSYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(1S,3S,4S)-4-amino-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamate butanedioate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 162.67 Ų | RDKit |
| LogP | 3.5836000000000015 | RDKit |
| 3.5836 | RDKit | |
| Molar Refractivity | 138.0866 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 502.2679015559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 502.61 g/mol. Edit any field — others recompute live.
