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76863-84-8 molecular structure
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3-[4-(tert-butoxy)phenyl]-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}propanoic acid

ChemBase ID: 132666
Molecular Formular: C18H21N3O5S
Molecular Mass: 391.44144
Monoisotopic Mass: 391.12019179
SMILES and InChIs

SMILES:
CC(C)(C)Oc1ccc(cc1)CC(C(=O)O)NSc1c(cccn1)[N+](=O)[O-]
Canonical SMILES:
OC(=O)C(Cc1ccc(cc1)OC(C)(C)C)NSc1ncccc1[N+](=O)[O-]
InChI:
InChI=1S/C18H21N3O5S/c1-18(2,3)26-13-8-6-12(7-9-13)11-14(17(22)23)20-27-16-15(21(24)25)5-4-10-19-16/h4-10,14,20H,11H2,1-3H3,(H,22,23)
InChIKey:
DTMLYWDPCJWGPQ-UHFFFAOYSA-N

Cite this record

CBID:132666 http://www.chembase.cn/molecule-132666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(tert-butoxy)phenyl]-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}propanoic acid
IUPAC Traditional name
3-[4-(tert-butoxy)phenyl]-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}propanoic acid
Synonyms
N-(3-Nitro-2-pyridinesulfenyl)-O-t-butyl-L-tyrosine
CAS Number
76863-84-8
MDL Number
MFCD00079516
PubChem SID
24897759
162226943
PubChem CID
4463285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4463285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8965527  H Acceptors
H Donor LogD (pH = 5.5) 1.395492 
LogD (pH = 7.4) 0.43034625  Log P 2.7340083 
Molar Refractivity 111.7893 cm3 Polarizability 39.585915 Å3
Polar Surface Area 117.27 Å2 Rotatable Bonds
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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INTERNET

INTERNET

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