(2S)-5-(carbamoylamino)-2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]pentanoic acid

• ChemBase ID: 218555
• Molecular Formular: C17H22N4O6
• Molecular Mass: 378.37978
• Monoisotopic Mass: 378.15393444
• SMILES: [nH]1c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)N[C@H](C(=O)O)CCCNC(=O)N)OC
• InChI: InChI=1S/C17H22N4O6/c1-26-12-5-6-13(27-2)14-9(12)8-11(20-14)15(22)21-10(16(23)24)4-3-7-19-17(18)25/h5-6,8,10,20H,3-4,7H2,1-2H3,(H,21,22)(H,23,24)(H3,18,19,25)/t10-/m0/s1
• InChIKey: UPZJJOCQKSTUDK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]pentanoic acid

Database IDs

• PubChem SID: 164274465
• PubChem CID: 16408512

CALCULATED PROPERTIES

• Acid pKa: 3.4057605
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.3755126
• LogD (pH = 7.4): -3.6949131
• Log P: -0.29343796
• Molar Refractivity: 95.3337 cm^3
• Polarizability: 37.413067 Å^3
• Polar Surface Area: 155.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds