benzyl 2-[2-(2-aminopropanamido)-3-methylbutanamido]acetate hydrochloride

• ChemBase ID: 182183
• Molecular Formular: C17H26ClN3O4
• Molecular Mass: 371.85904
• Monoisotopic Mass: 371.16118401
• SMILES: N(C(=O)C(N)C)C(C(=O)NCC(=O)OCc1ccccc1)C(C)C.Cl
• Canonical SMILES: CC(C(C(=O)NCC(=O)OCc1ccccc1)NC(=O)C(N)C)C.Cl
• InChI: InChI=1S/C17H25N3O4.ClH/c1-11(2)15(20-16(22)12(3)18)17(23)19-9-14(21)24-10-13-7-5-4-6-8-13;/h4-8,11-12,15H,9-10,18H2,1-3H3,(H,19,23)(H,20,22);1H
• InChIKey: OVYNZKPKXVTDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-[2-(2-aminopropanamido)-3-methylbutanamido]acetate hydrochloride
• IUPAC Traditional name: benzyl 2-[2-(2-aminopropanamido)-3-methylbutanamido]acetate hydrochloride

Database IDs

• PubChem SID: 164238093
• PubChem CID: 52993231

CALCULATED PROPERTIES

• Acid pKa: 12.175385
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9184141
• LogD (pH = 7.4): -0.22952247
• Log P: 0.53734887
• Molar Refractivity: 88.9755 cm^3
• Polarizability: 35.31289 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds