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

• ChemBase ID: 216006
• Molecular Formular: C19H24N4O7
• Molecular Mass: 420.41646
• Monoisotopic Mass: 420.16449913
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C19H24N4O7/c1-3-10(2)16(17(27)21-12(18(28)29)8-15(25)26)22-19(30)23-9-14(24)20-11-6-4-5-7-13(11)23/h4-7,10,12,16H,3,8-9H2,1-2H3,(H,20,24)(H,21,27)(H,22,30)(H,25,26)(H,28,29)/t10?,12-,16-/m0/s1
• InChIKey: LOLZNFODNBWLRJ-BQMISZNTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271916
• PubChem CID: 16406489

CALCULATED PROPERTIES

• Acid pKa: 3.4890647
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.2803414
• LogD (pH = 7.4): -5.3223763
• Log P: 0.1046727
• Molar Refractivity: 103.4221 cm^3
• Polarizability: 39.532055 Å^3
• Polar Surface Area: 165.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds