4-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-5-(benzyloxy)-5-oxopentanoic acid hydrochloride

• ChemBase ID: 183636
• Molecular Formular: C26H33ClN4O8
• Molecular Mass: 565.01522
• Monoisotopic Mass: 564.19869172
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)NC(C(=O)OCc1ccccc1)CCC(=O)O)C)C(Cc1ccc(cc1)O)N.Cl
• Canonical SMILES: O=C(NC(C(=O)OCc1ccccc1)CCC(=O)O)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)O)N)C.Cl
• InChI: InChI=1S/C26H32N4O8.ClH/c1-16(29-25(36)20(27)13-17-7-9-19(31)10-8-17)24(35)28-14-22(32)30-21(11-12-23(33)34)26(37)38-15-18-5-3-2-4-6-18;/h2-10,16,20-21,31H,11-15,27H2,1H3,(H,28,35)(H,29,36)(H,30,32)(H,33,34);1H/t16-,20?,21?;/m0./s1
• InChIKey: XVFTWAUPSLMIOE-MMQVEWNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-5-(benzyloxy)-5-oxopentanoic acid hydrochloride
• IUPAC Traditional name: 4-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-5-(benzyloxy)-5-oxopentanoic acid hydrochloride

Database IDs

• PubChem SID: 164239546
• PubChem CID: 52993320

CALCULATED PROPERTIES

• Acid pKa: 3.634444
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -2.1506822
• LogD (pH = 7.4): -2.3015
• Log P: -2.152557
• Molar Refractivity: 134.6676 cm^3
• Polarizability: 52.84512 Å^3
• Polar Surface Area: 197.15 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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