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252989-87-0 molecular structure
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3-{[(tert-butoxy)carbonyl]amino}-3-(6-chloropyridin-3-yl)propanoic acid

ChemBase ID: 70756
Molecular Formular: C13H17ClN2O4
Molecular Mass: 300.73808
Monoisotopic Mass: 300.08768471
SMILES and InChIs

SMILES:
C(=O)(CC(c1cnc(cc1)Cl)NC(=O)OC(C)(C)C)O
Canonical SMILES:
OC(=O)CC(c1ccc(nc1)Cl)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H17ClN2O4/c1-13(2,3)20-12(19)16-9(6-11(17)18)8-4-5-10(14)15-7-8/h4-5,7,9H,6H2,1-3H3,(H,16,19)(H,17,18)
InChIKey:
QFRYTJQRHVKTEX-UHFFFAOYSA-N

Cite this record

CBID:70756 http://www.chembase.cn/molecule-70756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(tert-butoxy)carbonyl]amino}-3-(6-chloropyridin-3-yl)propanoic acid
IUPAC Traditional name
3-[(tert-butoxycarbonyl)amino]-3-(6-chloropyridin-3-yl)propanoic acid
Synonyms
3-((tert-Butoxycarbonyl)amino)-3-(6-chloropyridin-3-yl)propanoic acid
CAS Number
252989-87-0
MDL Number
MFCD03412517
PubChem SID
162036469
PubChem CID
10494486

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10494486 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.918913  H Acceptors
H Donor LogD (pH = 5.5) 0.3841102 
LogD (pH = 7.4) -1.2317438  Log P 1.9724241 
Molar Refractivity 73.5678 cm3 Polarizability 28.626438 Å3
Polar Surface Area 88.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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