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Molecule
(2S)-2-[[(Phenylmethoxy)Carbonyl]Amino]Butanoic Acid
CAS: 42918-86-5 · C12H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42918-86-5
- Molecular Formula
- C12H15NO4
- Molecular Mass
- 237.26 g/mol
Identifiers
CAS Registry Number
42918-86-5
SMILES
CC[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
SZQMTCSQWUYUML-JTQLQIEISA-N
InChI
InChI=1S/C12H15NO4/c1-2-10(11(14)15)13-12(16)17-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1
Names and Synonyms
- (2S)-2-[[(Phenylmethoxy)Carbonyl]Amino]Butanoic Acid Synonym
- Butanoic acid, 2-[[(phenylmethoxy)carbonyl]amino]-, (2S)- Synonym
- Butanoic acid, 2-[[(phenylmethoxy)carbonyl]amino]-, (S)- Synonym
- (2S)-2-[[(Phenylmethoxy)carbonyl]amino]butanoic acid Synonym
- (S)-2-(Benzyloxycarbonylamino)butyric acid Synonym
- NSC 164666 Synonym
- (S)-2-(((Benzyloxy)carbonyl)amino)butanoic acid Synonym
- (2S)-2-[[(Benzyloxy)carbonyl]amino]butanoic acid Synonym
- L-Cbz-Aminobutyric acid Synonym
- (2S)-2-[[(Benzyloxy)carbonyl]amino]butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.26 g/mol | CAS Common Chemistry |
| 237.255 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO4/c1-2-10(11(14)15)13-12(16)17-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SZQMTCSQWUYUML-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | (2S)-2-[[(Phenylmethoxy)carbonyl]amino]butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.9804000000000002 | RDKit |
| 1.9804 | RDKit | |
| Molar Refractivity | 63.00960000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 237.10010796 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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20
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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.
External Resources
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MW = 237.26 g/mol. Edit any field — others recompute live.
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