(3S)-4-[[(2S)-1-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-6-methylheptanoic acid

Base Information

• Chemical Name: (3S)-4-[[(2S)-1-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-6-methylheptanoic acid
• CAS No.: 11076-29-2
• Molecular Formula: C31H57 N5 O9
• Molecular Weight: 643.81
• DSSTox Substance ID: DTXSID50388961
• Mol file: 11076-29-2.mol

Synonyms:(3S)-4-[[(2S)-1-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-6-methylheptanoic acid;AC1MIVHI;56093-98-2;DTXSID50388961

Chemical Property of (3S)-4-[[(2S)-1-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-6-methylheptanoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 223-225 °C
• Boiling Point: °Cat760mmHg
• PKA: 4.17±0.10(Predicted)
• Flash Point: °C
• PSA: 223.26000
• Density: 1.155g/cm³
• LogP: 2.39550
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 19
• Exact Mass: 643.41562841
• Heavy Atom Count: 45
• Complexity: 1020

Purity/Quality:

98%,99%, ^*data from raw suppliers

Acetyl-Pepstatin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(C(CC(=O)N(C(=O)C(C)NC(CC(C)C)C(CC(=O)O)O)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C)O)N
• Isomeric SMILES: C[C@@H](C(=O)N(C(=O)C[C@@H]([C@H](CC(C)C)N)O)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)NC(CC(C)C)[C@H](CC(=O)O)O