(2S)-2-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-phenylpropanamido]propanoic acid

• ChemBase ID: 211598
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O5/c1-14(23(29)30)24-21(27)18(11-15-7-5-4-6-8-15)25-22(28)20-13-16-12-17(31-3)9-10-19(16)26(20)2/h4-10,12-14,18H,11H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/t14-,18-/m0/s1
• InChIKey: KDCUBXPGNPTILS-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-phenylpropanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-3-phenylpropanamido]propanoic acid

Database IDs

• PubChem SID: 164267508
• PubChem CID: 16403956

CALCULATED PROPERTIES

• Acid pKa: 3.7879946
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.58509207
• LogD (pH = 7.4): -0.96897024
• Log P: 2.298885
• Molar Refractivity: 114.8519 cm^3
• Polarizability: 45.016796 Å^3
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds