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

• ChemBase ID: 224088
• Molecular Formular: C16H19BrN2O3
• Molecular Mass: 367.23766
• Monoisotopic Mass: 366.05790448
• SMILES: n1(c2c(cc1)c(Br)ccc2)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cn1ccc2c1cccc2Br)C
• InChI: InChI=1S/C16H19BrN2O3/c1-3-10(2)15(16(21)22)18-14(20)9-19-8-7-11-12(17)5-4-6-13(11)19/h4-8,10,15H,3,9H2,1-2H3,(H,18,20)(H,21,22)/t10-,15+/m1/s1
• InChIKey: FRGLRQTYWRIHPD-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279998
• PubChem CID: 49652721

CALCULATED PROPERTIES

• Acid pKa: 3.46583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3134646
• LogD (pH = 7.4): -0.0473473
• Log P: 3.3379648
• Molar Refractivity: 86.6426 cm^3
• Polarizability: 34.741726 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds