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

• ChemBase ID: 215959
• 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)CC(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C20H28N4O5/c1-11(2)9-14(18(26)23-17(12(3)4)19(27)28)22-20(29)24-10-16(25)21-13-7-5-6-8-15(13)24/h5-8,11-12,14,17H,9-10H2,1-4H3,(H,21,25)(H,22,29)(H,23,26)(H,27,28)/t14-,17-/m0/s1
• InChIKey: LVCIHWDSZSUXFR-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271869
• PubChem CID: 7097539

CALCULATED PROPERTIES

• Acid pKa: 3.8062615
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.1401221
• LogD (pH = 7.4): -1.7034751
• Log P: 1.5560261
• Molar Refractivity: 106.4593 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

• Classification: Derivatives & analogs of Natural Compounds