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

• ChemBase ID: 216381
• Molecular Formular: C22H30N4O7
• Molecular Mass: 462.4962
• Monoisotopic Mass: 462.21144932
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)C(C)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: OC(=O)CC[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/C22H30N4O7/c1-11(2)17(19(29)24-14(21(31)32)9-10-16(27)28)25-22(33)26-15-8-6-5-7-13(15)23-20(30)18(26)12(3)4/h5-8,11-12,14,17-18H,9-10H2,1-4H3,(H,23,30)(H,24,29)(H,25,33)(H,27,28)(H,31,32)/t14-,17-,18-/m0/s1
• InChIKey: ICBNHSSHDCOBRH-WBAXXEDZSA-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]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonylamino]-3-methylbutanamido]pentanedioic acid

Database IDs

• PubChem SID: 164272291
• PubChem CID: 16406743

CALCULATED PROPERTIES

• Acid pKa: 3.3465846
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.9963655
• LogD (pH = 7.4): -5.0336976
• Log P: 1.4050248
• Molar Refractivity: 117.0656 cm^3
• Polarizability: 44.99883 Å^3
• Polar Surface Area: 165.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds