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

• ChemBase ID: 216756
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)N[C@H](C(=O)O)C(CC)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C18H25N3O4/c1-5-11(4)14(17(23)24)20-18(25)21-13-9-7-6-8-12(13)19-16(22)15(21)10(2)3/h6-11,14-15H,5H2,1-4H3,(H,19,22)(H,20,25)(H,23,24)/t11?,14-,15-/m0/s1
• InChIKey: NPVHAHSXDFHQIN-CNSWMUILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272666
• PubChem CID: 16406969

CALCULATED PROPERTIES

• Acid pKa: 3.8683622
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1030594
• LogD (pH = 7.4): -0.49039307
• Log P: 2.739263
• Molar Refractivity: 93.5788 cm^3
• Polarizability: 35.781773 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds