(2S)-3-(1H-indol-3-yl)-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamido]propanoic acid

• ChemBase ID: 214912
• Molecular Formular: C25H27N5O5
• Molecular Mass: 477.51238
• Monoisotopic Mass: 477.20121899
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C(C)C
• InChI: InChI=1S/C25H27N5O5/c1-14(2)22(29-25(35)30-13-21(31)27-18-9-5-6-10-20(18)30)23(32)28-19(24(33)34)11-15-12-26-17-8-4-3-7-16(15)17/h3-10,12,14,19,22,26H,11,13H2,1-2H3,(H,27,31)(H,28,32)(H,29,35)(H,33,34)/t19-,22-/m0/s1
• InChIKey: VTHSSPXBDLVFRZ-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[(2S)-3-methyl-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)butanamido]propanoic acid

Database IDs

• PubChem SID: 164270822
• PubChem CID: 16405574

CALCULATED PROPERTIES

• Acid pKa: 3.8365119
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 0.39006472
• LogD (pH = 7.4): -1.1882346
• Log P: 2.0570042
• Molar Refractivity: 128.4912 cm^3
• Polarizability: 49.918545 Å^3
• Polar Surface Area: 143.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds