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Molecule
(2S)-2-Hydroxy-4-[[(Phenylmethoxy)Carbonyl]Amino]Butanoic Acid
CAS: 40371-50-4 · C12H15NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40371-50-4
- Molecular Formula
- C12H15NO5
- Molecular Mass
- 253.25 g/mol
Identifiers
CAS Registry Number
40371-50-4
SMILES
O=C(O)[C@@H](O)CCN=C(O)OCc1ccccc1
InChI Key
ULKOBRDRCYROKY-JTQLQIEISA-N
InChI
InChI=1S/C12H15NO5/c14-10(11(15)16)6-7-13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
Names and Synonyms
- (2S)-2-Hydroxy-4-[[(Phenylmethoxy)Carbonyl]Amino]Butanoic Acid Synonym
- Butanoic acid, 2-hydroxy-4-[[(phenylmethoxy)carbonyl]amino]-, (2S)- Synonym
- Butanoic acid, 2-hydroxy-4-[[(phenylmethoxy)carbonyl]amino]-, (S)- Synonym
- (2S)-2-Hydroxy-4-[[(phenylmethoxy)carbonyl]amino]butanoic acid Synonym
- L(-)-γ-Benzyloxycarbonylamino-α-hydroxybutyric acid Synonym
- L-γ-Benzyloxycarbonylamino-α-hydroxybutyric acid Synonym
- (S)-4-(Benzyloxycarbonylamino)-2-hydroxybutyric acid Synonym
- (S)-2-Hydroxy-4-[[(phenylmethoxy)carbonyl]amino]butyric acid Synonym
- (S)-4-[(Benzyloxycarbonyl)amino]-2-hydroxybutanoic acid Synonym
- (S)-N-Carbobenzyloxy-4-amino-2-hydroxybutyric acid Synonym
- (s)-n-Cbz-4-amino-2-hydroxybutyric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.25 g/mol | CAS Common Chemistry |
| 253.25400000000002 g/mol | RDKit | |
| 253.254 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)CCNC(=O)OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO5/c14-10(11(15)16)6-7-13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ULKOBRDRCYROKY-JTQLQIEISA-N | CAS Common Chemistry |
| Name | (2S)-2-Hydroxy-4-[[(phenylmethoxy)carbonyl]amino]butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.35000000000001 Ų | RDKit |
| 99.35 Ų | RDKit | |
| LogP | 0.9527999999999996 | RDKit |
| 0.9528 | RDKit | |
| Molar Refractivity | 64.42140000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 253.09502257999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 253.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO5.
