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

• ChemBase ID: 223237
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: n1(ccc2c1cccc2)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C17H22N2O3/c1-3-12(2)16(17(21)22)18-15(20)9-11-19-10-8-13-6-4-5-7-14(13)19/h4-8,10,12,16H,3,9,11H2,1-2H3,(H,18,20)(H,21,22)/t12-,16+/m1/s1
• InChIKey: YJMHSDYDXLXYNH-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279147
• PubChem CID: 49652079

CALCULATED PROPERTIES

• Acid pKa: 4.1879616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4761386
• LogD (pH = 7.4): -0.23538718
• Log P: 2.8062248
• Molar Refractivity: 83.7192 cm^3
• Polarizability: 33.81937 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds