(2S)-2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)pentanedioic acid

• ChemBase ID: 218554
• Molecular Formular: C14H18N2O6
• Molecular Mass: 310.30252
• Monoisotopic Mass: 310.11648631
• SMILES: C(=O)(N[C@H](C(=O)O)CCC(=O)O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C14H18N2O6/c1-22-10-4-2-9(3-5-10)8-15-14(21)16-11(13(19)20)6-7-12(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)/t11-/m0/s1
• InChIKey: NNWAMVRRCFZCOR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274464
• PubChem CID: 16408511

CALCULATED PROPERTIES

• Acid pKa: 3.4046147
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.0669682
• LogD (pH = 7.4): -6.1357245
• Log P: 0.34391695
• Molar Refractivity: 75.3807 cm^3
• Polarizability: 29.266405 Å^3
• Polar Surface Area: 124.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds