(2S,3R)-2-[3-(4-methoxy-1H-indol-1-yl)propanamido]-3-methylpentanoic acid

• ChemBase ID: 223183
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: c12ccn(c1cccc2OC)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCn1ccc2c1cccc2OC)C
• InChI: InChI=1S/C18H24N2O4/c1-4-12(2)17(18(22)23)19-16(21)9-11-20-10-8-13-14(20)6-5-7-15(13)24-3/h5-8,10,12,17H,4,9,11H2,1-3H3,(H,19,21)(H,22,23)/t12-,17+/m1/s1
• InChIKey: UDPBKESWLMVYDK-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[3-(4-methoxy-1H-indol-1-yl)propanamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-[3-(4-methoxyindol-1-yl)propanamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164279093
• PubChem CID: 49652041

CALCULATED PROPERTIES

• Acid pKa: 4.1085625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2429783
• LogD (pH = 7.4): -0.44498432
• Log P: 2.6485536
• Molar Refractivity: 90.1824 cm^3
• Polarizability: 36.340775 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds