(2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)propanoic acid

• ChemBase ID: 200400
• Molecular Formular: C14H20N2O5
• Molecular Mass: 296.319
• Monoisotopic Mass: 296.13722175
• SMILES: C(=O)(N[C@H](C(=O)O)C)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)N[C@H](C(=O)O)C)ccc1OC
• InChI: InChI=1S/C14H20N2O5/c1-9(13(17)18)16-14(19)15-7-6-10-4-5-11(20-2)12(8-10)21-3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/t9-/m0/s1
• InChIKey: PQRYNRHHMUBGBD-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)propanoic acid
• IUPAC Traditional name: (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)propanoic acid

Database IDs

• PubChem SID: 164256310
• PubChem CID: 1757784

CALCULATED PROPERTIES

• Acid pKa: 3.6679611
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0016984
• LogD (pH = 7.4): -2.490041
• Log P: 0.8280576
• Molar Refractivity: 75.8085 cm^3
• Polarizability: 29.353212 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds