(2S)-2-[(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]propanamido]propanoic acid

• ChemBase ID: 213579
• Molecular Formular: C18H23N3O6
• Molecular Mass: 377.39172
• Monoisotopic Mass: 377.15868547
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C18H23N3O6/c1-9(16(22)20-10(2)18(24)25)19-17(23)14-8-12-13(21(14)3)6-11(26-4)7-15(12)27-5/h6-10H,1-5H3,(H,19,23)(H,20,22)(H,24,25)/t9-,10-/m0/s1
• InChIKey: QEJMKIYMKURQCS-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]propanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(4,6-dimethoxy-1-methylindol-2-yl)formamido]propanamido]propanoic acid

Database IDs

• PubChem SID: 164269489
• PubChem CID: 7070155

CALCULATED PROPERTIES

• Acid pKa: 3.692691
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3209823
• LogD (pH = 7.4): -2.8235166
• Log P: 0.4848874
• Molar Refractivity: 96.6961 cm^3
• Polarizability: 38.00404 Å^3
• Polar Surface Area: 118.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds