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1015846-69-1 molecular structure
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[(2-methylbutan-2-yl)carbamoyl]formic acid

ChemBase ID: 37702
Molecular Formular: C7H13NO3
Molecular Mass: 159.18302
Monoisotopic Mass: 159.08954328
SMILES and InChIs

SMILES:
C(=O)(C(=O)O)NC(CC)(C)C
Canonical SMILES:
CCC(NC(=O)C(=O)O)(C)C
InChI:
InChI=1S/C7H13NO3/c1-4-7(2,3)8-5(9)6(10)11/h4H2,1-3H3,(H,8,9)(H,10,11)
InChIKey:
SXYKFPNCYFZNQK-UHFFFAOYSA-N

Cite this record

CBID:37702 http://www.chembase.cn/molecule-37702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2-methylbutan-2-yl)carbamoyl]formic acid
IUPAC Traditional name
[(2-methylbutan-2-yl)carbamoyl]formic acid
Synonyms
[(1,1-Dimethylpropyl)amino](oxo)acetic acid
CAS Number
1015846-69-1
MDL Number
MFCD09971299
PubChem SID
161001009
PubChem CID
25220603

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25220603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3828905  H Acceptors
H Donor LogD (pH = 5.5) -1.3939121 
LogD (pH = 7.4) -2.6825902  Log P 0.72946393 
Molar Refractivity 39.4871 cm3 Polarizability 15.423447 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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