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42454-67-1 molecular structure
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(2R,4S)-2-[(R)-[(5-carboxypentyl)carbamoyl](2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid sodium

ChemBase ID: 131479
Molecular Formular: C22H31N3NaO6S
Molecular Mass: 488.55281
Monoisotopic Mass: 488.18312601
SMILES and InChIs

SMILES:
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCCCCCC(=O)O)NC(=O)Cc1ccccc1)C(=O)O)C.[Na]
Canonical SMILES:
O=C(N[C@@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)C(=O)NCCCCCC(=O)O)Cc1ccccc1.[Na]
InChI:
InChI=1S/C22H31N3O6S.Na/c1-22(2)18(21(30)31)25-20(32-22)17(19(29)23-12-8-4-7-11-16(27)28)24-15(26)13-14-9-5-3-6-10-14;/h3,5-6,9-10,17-18,20,25H,4,7-8,11-13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31);/t17-,18+,20-;/m1./s1
InChIKey:
SDMDTYKAGXONFF-FLQNVMKHSA-N

Cite this record

CBID:131479 http://www.chembase.cn/molecule-131479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,4S)-2-[(R)-[(5-carboxypentyl)carbamoyl](2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid sodium
IUPAC Traditional name
(2R,4S)-2-[(R)-[(5-carboxypentyl)carbamoyl](2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid sodium
Synonyms
Penicilloyl ε-aminocaproate sodium salt
CAS Number
42454-67-1
PubChem SID
162225757
PubChem CID
45157728

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 45157728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9344923  H Acceptors
H Donor LogD (pH = 5.5) -1.7996843 
LogD (pH = 7.4) -4.5027285  Log P -0.7185573 
Molar Refractivity 119.0655 cm3 Polarizability 47.182297 Å3
Polar Surface Area 144.83 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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