(2S)-3-methyl-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamido]butanoic acid

• ChemBase ID: 215182
• Molecular Formular: C19H26N4O5
• Molecular Mass: 390.43354
• Monoisotopic Mass: 390.19031995
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)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)C(C)C)C(C)C
• InChI: InChI=1S/C19H26N4O5/c1-10(2)15(17(25)21-16(11(3)4)18(26)27)22-19(28)23-9-14(24)20-12-7-5-6-8-13(12)23/h5-8,10-11,15-16H,9H2,1-4H3,(H,20,24)(H,21,25)(H,22,28)(H,26,27)/t15-,16-/m0/s1
• InChIKey: WQAUWBSYJYHURB-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271092
• PubChem CID: 7097182

CALCULATED PROPERTIES

• Acid pKa: 3.7502036
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.5608902
• LogD (pH = 7.4): -2.0951393
• Log P: 1.1894112
• Molar Refractivity: 101.7813 cm^3
• Polarizability: 38.887745 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds