(2S)-3-hydroxy-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamido]butanoic acid

• ChemBase ID: 214941
• Molecular Formular: C18H24N4O6
• Molecular Mass: 392.40636
• Monoisotopic Mass: 392.16958451
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)C(C)C
• InChI: InChI=1S/C18H24N4O6/c1-9(2)14(16(25)20-15(10(3)23)17(26)27)21-18(28)22-8-13(24)19-11-6-4-5-7-12(11)22/h4-7,9-10,14-15,23H,8H2,1-3H3,(H,19,24)(H,20,25)(H,21,28)(H,26,27)/t10?,14-,15-/m0/s1
• InChIKey: LILPFLYCSVCBQC-YSYSQYOCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270851
• PubChem CID: 16405601

CALCULATED PROPERTIES

• Acid pKa: 3.5642824
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.2582152
• LogD (pH = 7.4): -3.6835997
• Log P: -0.328419
• Molar Refractivity: 98.7482 cm^3
• Polarizability: 37.73417 Å^3
• Polar Surface Area: 148.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds