2-({[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4,5-dimethoxybenzoic acid

• ChemBase ID: 209089
• Molecular Formular: C21H21N3O7
• Molecular Mass: 427.40734
• Monoisotopic Mass: 427.13795003
• SMILES: c1(c(NC(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)c(cc1OC)C(=O)O
• InChI: InChI=1S/C21H21N3O7/c1-30-17-8-13(19(25)26)15(9-18(17)31-2)23-21(29)24-16(20(27)28)7-11-10-22-14-6-4-3-5-12(11)14/h3-6,8-10,16,22H,7H2,1-2H3,(H,25,26)(H,27,28)(H2,23,24,29)/t16-/m0/s1
• InChIKey: WSTDWYLHWCKFQQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-({[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4,5-dimethoxybenzoic acid

Database IDs

• PubChem SID: 164264999
• PubChem CID: 1785502

CALCULATED PROPERTIES

• Acid pKa: 3.0374792
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.3019121
• LogD (pH = 7.4): -3.898456
• Log P: 2.895163
• Molar Refractivity: 110.961 cm^3
• Polarizability: 42.759335 Å^3
• Polar Surface Area: 149.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds