Home > Compound List > Compound details
143313-51-3 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:106013 http://www.chembase.cn/molecule-106013.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
143313-51-3
174063-88-8
MDL Number
MFCD00237123
PubChem SID
162092963
24890504
PubChem CID
4339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8991659  H Acceptors
H Donor LogD (pH = 5.5) -2.5361369 
LogD (pH = 7.4) -4.1470156  Log P -0.9295936 
Molar Refractivity 122.5388 cm3 Polarizability 47.84955 Å3
Polar Surface Area 191.0 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥93% expand Show data source
≥98% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02195870 external link
Ac-Tyr-Val-Ala-Asp-CHO
Purity: >93%
Inhibits Interleukin 1 β Converting Enzyme (ICE).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle