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26081-00-5 molecular structure
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2-(carbamoylamino)-3-methylbutanoic acid

ChemBase ID: 230891
Molecular Formular: C6H12N2O3
Molecular Mass: 160.17108
Monoisotopic Mass: 160.08479225
SMILES and InChIs

SMILES:
C(=O)(NC(C(=O)O)C(C)C)N
Canonical SMILES:
NC(=O)NC(C(=O)O)C(C)C
InChI:
InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)
InChIKey:
JDXMIYHOSFNZKO-UHFFFAOYSA-N

Cite this record

CBID:230891 http://www.chembase.cn/molecule-230891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(carbamoylamino)-3-methylbutanoic acid
IUPAC Traditional name
N-carbamoylvaline
Synonyms
3-Methyl-2-ureido-butyric acid
CAS Number
26081-00-5
MDL Number
MFCD00057658
PubChem SID
164286801
PubChem CID
5151292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04356 external link Add to cart Please log in.
Data Source Data ID
PubChem 5151292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.018998  H Acceptors
H Donor LogD (pH = 5.5) -1.6971658 
LogD (pH = 7.4) -3.353987  Log P -0.20591502 
Molar Refractivity 37.6134 cm3 Polarizability 14.773194 Å3
Polar Surface Area 92.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
204 - 206°C expand Show data source
Hydrophobicity(logP)
0.101 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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