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73572-34-6 molecular structure
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2-{2-[2-acetamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-3-phenylpropanoic acid

ChemBase ID: 131792
Molecular Formular: C22H33N3O5S
Molecular Mass: 451.57952
Monoisotopic Mass: 451.21409217
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)C(CCSC)NC(=O)C
Canonical SMILES:
CSCCC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CC(C)C)NC(=O)C
InChI:
InChI=1S/C22H33N3O5S/c1-14(2)12-18(24-20(27)17(10-11-31-4)23-15(3)26)21(28)25-19(22(29)30)13-16-8-6-5-7-9-16/h5-9,14,17-19H,10-13H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)
InChIKey:
XQNLSLSJPSWWEH-UHFFFAOYSA-N

Cite this record

CBID:131792 http://www.chembase.cn/molecule-131792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[2-acetamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-3-phenylpropanoic acid
IUPAC Traditional name
2-{2-[2-acetamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-3-phenylpropanoic acid
Synonyms
N-Acetyl-Met-Leu-Phe
CAS Number
73572-34-6
MDL Number
MFCD00056716
PubChem SID
162226069
PubChem CID
4378572

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A4536 external link Add to cart Please log in.
Data Source Data ID
PubChem 4378572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9937673  H Acceptors
H Donor LogD (pH = 5.5) 0.21349217 
LogD (pH = 7.4) -1.4336777  Log P 1.7289622 
Molar Refractivity 119.9172 cm3 Polarizability 47.03415 Å3
Polar Surface Area 124.6 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A4536 external link
Application
Used in studies on the structural requirements and specificity of synthetic peptide chemoattractants.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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