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

• ChemBase ID: 223199
• Molecular Formular: C17H21BrN2O3
• Molecular Mass: 381.26424
• Monoisotopic Mass: 380.07355454
• SMILES: c12ccn(c1cccc2Br)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCn1ccc2c1cccc2Br)C
• InChI: InChI=1S/C17H21BrN2O3/c1-3-11(2)16(17(22)23)19-15(21)8-10-20-9-7-12-13(18)5-4-6-14(12)20/h4-7,9,11,16H,3,8,10H2,1-2H3,(H,19,21)(H,22,23)/t11-,16+/m1/s1
• InChIKey: AAUYDHONFRIVEV-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279109
• PubChem CID: 49652051

CALCULATED PROPERTIES

• Acid pKa: 4.118835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.179196
• LogD (pH = 7.4): 0.4879726
• Log P: 3.5749774
• Molar Refractivity: 91.342 cm^3
• Polarizability: 36.56949 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