(2S)-6-amino-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]hexanoic acid hydrochloride

• ChemBase ID: 212188
• Molecular Formular: C23H27ClN4O5
• Molecular Mass: 474.93728
• Monoisotopic Mass: 474.16699766
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CCCCN)Cc1ccccc1.Cl
• Canonical SMILES: NCCCC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1.Cl
• InChI: InChI=1S/C23H26N4O5.ClH/c24-13-7-6-12-18(22(30)31)25-20(28)19(14-15-8-2-1-3-9-15)27-21(29)16-10-4-5-11-17(16)26-23(27)32;/h1-5,8-11,18-19H,6-7,12-14,24H2,(H,25,28)(H,26,32)(H,30,31);1H/t18-,19-;/m0./s1
• InChIKey: MPCHEHVVPBFTKD-HLRBRJAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]hexanoic acid hydrochloride
• IUPAC Traditional name: (2S)-6-amino-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]hexanoic acid hydrochloride

Database IDs

• PubChem SID: 164268098
• PubChem CID: 44663763

CALCULATED PROPERTIES

• Acid pKa: 3.2996593
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.39042908
• LogD (pH = 7.4): 0.39198726
• Log P: 0.39235747
• Molar Refractivity: 118.4799 cm^3
• Polarizability: 44.929913 Å^3
• Polar Surface Area: 141.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds