(2S)-2-{[(2-hydroxypropyl)carbamoyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 209146
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)NCC(O)C
• Canonical SMILES: CC(CNC(=O)N[C@H](C(=O)O)Cc1ccccc1)O
• InChI: InChI=1S/C13H18N2O4/c1-9(16)8-14-13(19)15-11(12(17)18)7-10-5-3-2-4-6-10/h2-6,9,11,16H,7-8H2,1H3,(H,17,18)(H2,14,15,19)/t9?,11-/m0/s1
• InChIKey: FNGXLBKYPYFMCC-UMJHXOGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2-hydroxypropyl)carbamoyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(2-hydroxypropyl)carbamoyl]amino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164265056
• PubChem CID: 16402629

CALCULATED PROPERTIES

• Acid pKa: 4.006907
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.989787
• LogD (pH = 7.4): -2.64203
• Log P: 0.5130652
• Molar Refractivity: 68.8446 cm^3
• Polarizability: 26.75059 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds