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Molecule
N-[(Phenylmethoxy)Carbonyl]-L-Alanyl-L-Alanine
CAS: 16012-70-7 · C14H18N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16012-70-7
- Molecular Formula
- C14H18N2O5
- Molecular Mass
- 294.31 g/mol
Identifiers
CAS Registry Number
16012-70-7
SMILES
C[C@H](N=C(O)[C@H](C)N=C(O)OCc1ccccc1)C(=O)O
InChI Key
JBGCVTHXXTVYIP-UWVGGRQHSA-N
InChI
InChI=1S/C14H18N2O5/c1-9(12(17)15-10(2)13(18)19)16-14(20)21-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)/t9-,10-/m0/s1
Names and Synonyms
- N-[(Phenylmethoxy)Carbonyl]-L-Alanyl-L-Alanine Synonym
- L-Alanine, N-[(phenylmethoxy)carbonyl]-L-alanyl- Synonym
- Alanine, N-(N-carboxy-L-alanyl)-, N-benzyl ester, L- Synonym
- L-Alanine, N-[N-[(phenylmethoxy)carbonyl]-L-alanyl]- Synonym
- Alanine, N-(N-carboxyalanyl)-, N-benzyl ester Synonym
- N-[(Phenylmethoxy)carbonyl]-L-alanyl-L-alanine Synonym
- N-(Benzyloxycarbonyl)-L-alanyl-L-alanine Synonym
- Benzyloxycarbonyl-L-alanyl-L-alanine Synonym
- N-(Benzyloxycarbonyl)alanylalanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.31 g/mol | CAS Common Chemistry |
| 294.307 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O5/c1-9(12(17)15-10(2)13(18)19)16-14(20)21-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)/t9-,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JBGCVTHXXTVYIP-UWVGGRQHSA-N | CAS Common Chemistry |
| Melting Point | 136-140 °C | CAS Common Chemistry |
| Name | N-[(Phenylmethoxy)carbonyl]-L-alanyl-L-alanine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.71000000000002 Ų | RDKit |
| 111.71 Ų | RDKit | |
| LogP | 1.9353 | RDKit |
| Molar Refractivity | 77.91840000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 294.121571676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 294.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18N2O5.
