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

• ChemBase ID: 215821
• Molecular Formular: C20H28N4O5
• Molecular Mass: 404.46012
• Monoisotopic Mass: 404.20597002
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C20H28N4O5/c1-5-12(4)17(18(26)22-16(11(2)3)19(27)28)23-20(29)24-10-15(25)21-13-8-6-7-9-14(13)24/h6-9,11-12,16-17H,5,10H2,1-4H3,(H,21,25)(H,22,26)(H,23,29)(H,27,28)/t12?,16-,17-/m0/s1
• InChIKey: PPCXCRNXNWQRBJ-XZNKJRRYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271731
• PubChem CID: 16406364

CALCULATED PROPERTIES

• Acid pKa: 3.8062608
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.06216917
• LogD (pH = 7.4): -1.6255218
• Log P: 1.6339798
• Molar Refractivity: 106.3823 cm^3
• Polarizability: 40.716957 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds