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202467-69-4 molecular structure
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3-[(2S,4S)-1-{[(4-nitrophenyl)methoxy]carbonyl}-4-sulfanylpyrrolidine-2-amido]benzoic acid

ChemBase ID: 288371
Molecular Formular: C20H19N3O7S
Molecular Mass: 445.44576
Monoisotopic Mass: 445.09437096
SMILES and InChIs

SMILES:
O=C(O)c1cccc(NC(=O)[C@H]2N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@@H](S)C2)c1
Canonical SMILES:
S[C@@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)C(=O)O)C(=O)OCc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C20H19N3O7S/c24-18(21-14-3-1-2-13(8-14)19(25)26)17-9-16(31)10-22(17)20(27)30-11-12-4-6-15(7-5-12)23(28)29/h1-8,16-17,31H,9-11H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1
InChIKey:
RTQKWWOSWDCUMA-IRXDYDNUSA-N

Cite this record

CBID:288371 http://www.chembase.cn/molecule-288371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2S,4S)-1-{[(4-nitrophenyl)methoxy]carbonyl}-4-sulfanylpyrrolidine-2-amido]benzoic acid
IUPAC Traditional name
3-[(2S,4S)-1-{[(4-nitrophenyl)methoxy]carbonyl}-4-sulfanylpyrrolidine-2-amido]benzoic acid
Synonyms
3-((2S,4S)-4-Mercapto-1-(((4-nitrobenzyl)oxy)carbonyl)pyrrolidine-2-carboxamido)benzoic acid
CAS Number
202467-69-4
MDL Number
MFCD09263754
PubChem SID
180673902
PubChem CID
15409260

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD19235 Please log in.
Data Source Data ID
PubChem 15409260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9192703  H Acceptors
H Donor LogD (pH = 5.5) 1.2232325 
LogD (pH = 7.4) -0.39438197  Log P 2.8103743 
Molar Refractivity 113.1931 cm3 Polarizability 42.57097 Å3
Polar Surface Area 139.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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