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

• ChemBase ID: 215824
• Molecular Formular: C19H25N5O6
• Molecular Mass: 419.4317
• Monoisotopic Mass: 419.18048355
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)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)N)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C19H25N5O6/c1-3-10(2)16(17(27)22-12(18(28)29)8-14(20)25)23-19(30)24-9-15(26)21-11-6-4-5-7-13(11)24/h4-7,10,12,16H,3,8-9H2,1-2H3,(H2,20,25)(H,21,26)(H,22,27)(H,23,30)(H,28,29)/t10?,12-,16-/m0/s1
• InChIKey: ZPHSNYNCLNMLMZ-BQMISZNTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271734
• PubChem CID: 16406366

CALCULATED PROPERTIES

• Acid pKa: 3.5975356
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.6000054
• LogD (pH = 7.4): -4.046174
• Log P: -0.7022699
• Molar Refractivity: 105.2443 cm^3
• Polarizability: 40.182884 Å^3
• Polar Surface Area: 170.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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