methyl (2S)-2-amino-2-phenylacetate

• ChemBase ID: 288876
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O=C(OC)[C@@H](N)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)N
• InChI: InChI=1S/C9H11NO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,10H2,1H3/t8-/m0/s1
• InChIKey: BHFLUDRTVIDDOR-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-amino-2-phenylacetate
• Synonyms: (S)-Methyl 2-amino-2-phenylacetate

Database IDs

• CAS Number: 37760-98-8
• PubChem SID: 180674407
• PubChem CID: 1201451

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28306168
• LogD (pH = 7.4): 0.85633576
• Log P: 0.9348479
• Molar Refractivity: 45.1304 cm^3
• Polarizability: 18.136875 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%