(2S,3R)-2-[3-(6-bromo-1H-indol-1-yl)propanamido]-3-methylpentanoic acid

• ChemBase ID: 221331
• Molecular Formular: C17H21BrN2O3
• Molecular Mass: 381.26424
• Monoisotopic Mass: 380.07355454
• SMILES: n1(c2c(cc1)ccc(c2)Br)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCn1ccc2c1cc(Br)cc2)C
• InChI: InChI=1S/C17H21BrN2O3/c1-3-11(2)16(17(22)23)19-15(21)7-9-20-8-6-12-4-5-13(18)10-14(12)20/h4-6,8,10-11,16H,3,7,9H2,1-2H3,(H,19,21)(H,22,23)/t11-,16+/m1/s1
• InChIKey: YNWGLOXWWQORGX-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[3-(6-bromo-1H-indol-1-yl)propanamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-[3-(6-bromoindol-1-yl)propanamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164277241
• PubChem CID: 29147091

CALCULATED PROPERTIES

• Acid pKa: 4.0995517
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1608052
• LogD (pH = 7.4): 0.47575647
• Log P: 3.5749774
• Molar Refractivity: 91.342 cm^3
• Polarizability: 36.565945 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