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

• ChemBase ID: 215817
• Molecular Formular: C17H22N4O5
• Molecular Mass: 362.38038
• Monoisotopic Mass: 362.15901982
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)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)C(C)C
• InChI: InChI=1S/C17H22N4O5/c1-9(2)14(15(23)18-10(3)16(24)25)20-17(26)21-8-13(22)19-11-6-4-5-7-12(11)21/h4-7,9-10,14H,8H2,1-3H3,(H,18,23)(H,19,22)(H,20,26)(H,24,25)/t10-,14-/m0/s1
• InChIKey: QEGKDAFWQOHJND-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271727
• PubChem CID: 7097376

CALCULATED PROPERTIES

• Acid pKa: 3.629619
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5648609
• LogD (pH = 7.4): -3.0305622
• Log P: 0.30191594
• Molar Refractivity: 92.7857 cm^3
• Polarizability: 35.233784 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds