3-(4-hydroxyphenyl)-2-{2-[2-(2-formamidohexanamido)-4-methylpentanamido]-3-phenylpropanamido}propanoic acid

• ChemBase ID: 131953
• Molecular Formular: C31H42N4O7
• Molecular Mass: 582.68778
• Monoisotopic Mass: 582.3053497
• SMILES: CCCCC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC=O
• Canonical SMILES: CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)CC(C)C)NC=O
• InChI: InChI=1S/C31H42N4O7/c1-4-5-11-24(32-19-36)28(38)33-25(16-20(2)3)29(39)34-26(17-21-9-7-6-8-10-21)30(40)35-27(31(41)42)18-22-12-14-23(37)15-13-22/h6-10,12-15,19-20,24-27,37H,4-5,11,16-18H2,1-3H3,(H,32,36)(H,33,38)(H,34,39)(H,35,40)(H,41,42)
• InChIKey: DUWJXVXSPCZTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-2-{2-[2-(2-formamidohexanamido)-4-methylpentanamido]-3-phenylpropanamido}propanoic acid
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-2-{2-[2-(2-formamidohexanamido)-4-methylpentanamido]-3-phenylpropanamido}propanoic acid
• Synonyms: N-Formyl-Nle-Leu-Phe-Tyr

Database IDs

• CAS Number: 100007-40-7
• MDL Number: MFCD00133606
• PubChem SID: 162226230
• PubChem CID: 4413094

CALCULATED PROPERTIES

• Acid pKa: 3.7185972
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 1.4758443
• LogD (pH = 7.4): -0.04453986
• Log P: 3.256737
• Molar Refractivity: 155.9613 cm^3
• Polarizability: 60.91073 Å^3
• Polar Surface Area: 173.93 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C