1-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}butanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 216633
• Molecular Formular: C23H32N4O5
• Molecular Mass: 444.52398
• Monoisotopic Mass: 444.23727014
• SMILES: N1(C(=O)N[C@H](C(=O)N2CCC(C(=O)O)CC2)C(C)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C23H32N4O5/c1-13(2)18(21(29)26-11-9-15(10-12-26)22(30)31)25-23(32)27-17-8-6-5-7-16(17)24-20(28)19(27)14(3)4/h5-8,13-15,18-19H,9-12H2,1-4H3,(H,24,28)(H,25,32)(H,30,31)/t18-,19-/m0/s1
• InChIKey: XFDZFGZZWQEHKR-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}butanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2S)-2-[(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonylamino]-3-methylbutanoyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164272543
• PubChem CID: 16406895

CALCULATED PROPERTIES

• Acid pKa: 4.313571
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7963625
• LogD (pH = 7.4): -0.9448638
• Log P: 2.0082145
• Molar Refractivity: 118.9753 cm^3
• Polarizability: 45.49494 Å^3
• Polar Surface Area: 119.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds