(2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)propanoic acid

• ChemBase ID: 198492
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C(=O)(N[C@H](C(=O)O)C)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C13H18N2O4/c1-9(12(16)17)15-13(18)14-8-7-10-3-5-11(19-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
• InChIKey: XVOZWDQOLWDUML-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)propanoic acid
• IUPAC Traditional name: (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)propanoic acid

Database IDs

• PubChem SID: 164254402
• PubChem CID: 1802521

CALCULATED PROPERTIES

• Acid pKa: 3.807534
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7091907
• LogD (pH = 7.4): -2.2731779
• Log P: 0.98572886
• Molar Refractivity: 69.3453 cm^3
• Polarizability: 26.803902 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds