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

• ChemBase ID: 215814
• Molecular Formular: C21H30N4O5
• Molecular Mass: 418.4867
• Monoisotopic Mass: 418.22162008
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C21H30N4O5/c1-5-13(4)18(19(27)23-15(20(28)29)10-12(2)3)24-21(30)25-11-17(26)22-14-8-6-7-9-16(14)25/h6-9,12-13,15,18H,5,10-11H2,1-4H3,(H,22,26)(H,23,27)(H,24,30)(H,28,29)/t13?,15-,18-/m0/s1
• InChIKey: KAHOOFXNRWPHND-ARJFZQPCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271724
• PubChem CID: 16406360

CALCULATED PROPERTIES

• Acid pKa: 3.8613644
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.35764012
• LogD (pH = 7.4): -1.2325336
• Log P: 2.0005949
• Molar Refractivity: 111.0603 cm^3
• Polarizability: 42.54744 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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