2-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}butanamido]acetic acid

• ChemBase ID: 216309
• Molecular Formular: C19H26N4O5
• Molecular Mass: 390.43354
• Monoisotopic Mass: 390.19031995
• SMILES: N1(C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: OC(=O)CNC(=O)[C@H](C(C)C)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C19H26N4O5/c1-10(2)15(17(26)20-9-14(24)25)22-19(28)23-13-8-6-5-7-12(13)21-18(27)16(23)11(3)4/h5-8,10-11,15-16H,9H2,1-4H3,(H,20,26)(H,21,27)(H,22,28)(H,24,25)/t15-,16-/m0/s1
• InChIKey: YFLCBFFGVODSBE-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}butanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-[(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonylamino]-3-methylbutanamido]acetic acid

Database IDs

• PubChem SID: 164272219
• PubChem CID: 8016005

CALCULATED PROPERTIES

• Acid pKa: 3.511004
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.79168224
• LogD (pH = 7.4): -2.1826658
• Log P: 1.1894112
• Molar Refractivity: 101.7813 cm^3
• Polarizability: 38.887547 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