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669713-92-2 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}-2-(3-chlorophenyl)acetic acid

ChemBase ID: 278127
Molecular Formular: C13H16ClNO4
Molecular Mass: 285.72344
Monoisotopic Mass: 285.07678568
SMILES and InChIs

SMILES:
C(=O)(NC(C(=O)O)c1cc(Cl)ccc1)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC(c1cccc(c1)Cl)C(=O)O
InChI:
InChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
InChIKey:
BGMKFLAFNZFBBB-UHFFFAOYSA-N

Cite this record

CBID:278127 http://www.chembase.cn/molecule-278127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-2-(3-chlorophenyl)acetic acid
IUPAC Traditional name
[(tert-butoxycarbonyl)amino](3-chlorophenyl)acetic acid
Synonyms
2-{[(tert-butoxy)carbonyl]amino}-2-(3-chlorophenyl)acetic acid
2-((tert-Butoxycarbonyl)aMino)-2-(3-chlorophenyl)acetic acid
CAS Number
669713-92-2
MDL Number
MFCD03426365
PubChem SID
164334037
PubChem CID
2756780

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6408513  H Acceptors
H Donor LogD (pH = 5.5) 1.029162 
LogD (pH = 7.4) -0.44324934  Log P 2.8850958 
Molar Refractivity 70.0391 cm3 Polarizability 27.58418 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
128 - 130°C expand Show data source
Hydrophobicity(logP)
3.063 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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