2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-N-(carbamoylmethyl)-4-methylpentanamide hydrochloride

• ChemBase ID: 181701
• Molecular Formular: C22H35ClN6O6
• Molecular Mass: 515.0029
• Monoisotopic Mass: 514.23066055
• SMILES: C(=O)(NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N)CC(C)C)C)C(Cc1ccc(cc1)O)N.Cl
• Canonical SMILES: CC(CC(C(=O)NCC(=O)N)NC(=O)CNC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)C)C.Cl
• InChI: InChI=1S/C22H34N6O6.ClH/c1-12(2)8-17(22(34)25-10-18(24)30)28-19(31)11-26-20(32)13(3)27-21(33)16(23)9-14-4-6-15(29)7-5-14;/h4-7,12-13,16-17,29H,8-11,23H2,1-3H3,(H2,24,30)(H,25,34)(H,26,32)(H,27,33)(H,28,31);1H
• InChIKey: VRODCTUAVLACEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-N-(carbamoylmethyl)-4-methylpentanamide hydrochloride
• IUPAC Traditional name: 2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-N-(carbamoylmethyl)-4-methylpentanamide hydrochloride

Database IDs

• PubChem SID: 164237611
• PubChem CID: 71691854

CALCULATED PROPERTIES

• Acid pKa: 9.50954
• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): -4.234649
• LogD (pH = 7.4): -2.5638478
• Log P: -2.2026787
• Molar Refractivity: 122.7948 cm^3
• Polarizability: 48.08112 Å^3
• Polar Surface Area: 205.74 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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