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

• ChemBase ID: 216482
• Molecular Formular: C20H28N4O5
• Molecular Mass: 404.46012
• Monoisotopic Mass: 404.20597002
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C(C)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C20H28N4O5/c1-10(2)15(17(25)21-12(5)19(27)28)23-20(29)24-14-9-7-6-8-13(14)22-18(26)16(24)11(3)4/h6-12,15-16H,1-5H3,(H,21,25)(H,22,26)(H,23,29)(H,27,28)/t12-,15-,16-/m0/s1
• InChIKey: FIVYWKHQPXLMLA-RCBQFDQVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272392
• PubChem CID: 8016140

CALCULATED PROPERTIES

• Acid pKa: 3.539661
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.19533886
• LogD (pH = 7.4): -1.604989
• Log P: 1.7581754
• Molar Refractivity: 106.2752 cm^3
• Polarizability: 40.716755 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