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

• ChemBase ID: 216595
• Molecular Formular: C15H20N2O6
• Molecular Mass: 324.3291
• Monoisotopic Mass: 324.13213637
• SMILES: C(=O)(N[C@H](C(=O)O)CCC(=O)O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C15H20N2O6/c1-23-11-4-2-10(3-5-11)8-9-16-15(22)17-12(14(20)21)6-7-13(18)19/h2-5,12H,6-9H2,1H3,(H,18,19)(H,20,21)(H2,16,17,22)/t12-/m0/s1
• InChIKey: IHWGLUYBJLVDTL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272505
• PubChem CID: 8016213

CALCULATED PROPERTIES

• Acid pKa: 3.4867837
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.5698364
• LogD (pH = 7.4): -5.724722
• Log P: 0.6325782
• Molar Refractivity: 80.1357 cm^3
• Polarizability: 31.089634 Å^3
• Polar Surface Area: 124.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds