3-(2-{2-[2-acetamido-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido}propanamido)-4-oxobutanoic acid

• ChemBase ID: 106013
• Molecular Formular: C23H32N4O8
• Molecular Mass: 492.52218
• Monoisotopic Mass: 492.222014
• SMILES: CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C)C(=O)NC(C)C(=O)NC(CC(=O)O)C=O
• Canonical SMILES: O=CC(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C)C)CC(=O)O
• InChI: InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)
• InChIKey: LPIARALSGDVZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[2-acetamido-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido}propanamido)-4-oxobutanoic acid
• IUPAC Traditional name: 3-(2-{2-[2-acetamido-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido}propanamido)-4-oxobutanoic acid
• Synonyms: N-Acetyl-Tyr-Val-Ala-Glu-al; Ac-YVAD-CHO; Caspase Inhibitor I; ICE INHIBITOR I

Database IDs

• CAS Number: 143313-51-3; 174063-88-8
• MDL Number: MFCD00237123
• PubChem SID: 24890504; 162092963
• PubChem CID: 4339

CALCULATED PROPERTIES

• Acid pKa: 3.8991659
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -2.5361369
• LogD (pH = 7.4): -4.1470156
• Log P: -0.9295936
• Molar Refractivity: 122.5388 cm^3
• Polarizability: 47.84955 Å^3
• Polar Surface Area: 191.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥93%; ≥98% (TLC)

DETAILS

MP Biomedicals - 02195870

Ac-Tyr-Val-Ala-Asp-CHO
Purity: >93%
Inhibits Interleukin 1 β Converting Enzyme (ICE).