methyl (2S)-2-amino-3-phenylpropanoate

• ChemBase ID: 4494
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)N
• InChI: InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1
• InChIKey: VSDUZFOSJDMAFZ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-amino-3-phenylpropanoate
• Synonyms: methyl L-phenylalaninate

Database IDs

• PubChem SID: 99443309; 160967926
• PubChem CID: 736234

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24576107
• LogD (pH = 7.4): 1.087451
• Log P: 1.2235091
• Molar Refractivity: 49.8854 cm^3
• Polarizability: 19.982523 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.8
• LOG S: -1.76
• Solubility (Water): 3.11e+00 g/l

DETAILS

DrugBank - DB06838

Drug information: experimental