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2-{2-[2-acetamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-3-phenylpropanoic acid
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ChemBase ID:
131792
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Molecular Formular:
C22H33N3O5S
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Molecular Mass:
451.57952
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Monoisotopic Mass:
451.21409217
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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
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Cite this record
CBID:131792 http://www.chembase.cn/molecule-131792.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{2-[2-acetamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-3-phenylpropanoic acid
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IUPAC Traditional name
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2-{2-[2-acetamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-3-phenylpropanoic acid
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Synonyms
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.9937673
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H Acceptors
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5
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H Donor
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4
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LogD (pH = 5.5)
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0.21349217
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LogD (pH = 7.4)
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-1.4336777
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Log P
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1.7289622
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Molar Refractivity
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119.9172 cm3
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Polarizability
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47.03415 Å3
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Polar Surface Area
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124.6 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
A4536
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Application Used in studies on the structural requirements and specificity of synthetic peptide chemoattractants. |
PATENTS
PATENTS
PubChem Patent
Google Patent