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3130-87-8 molecular structure
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2-amino-3-carbamoylpropanoic acid

ChemBase ID: 101918
Molecular Formular: C4H8N2O3
Molecular Mass: 132.11792
Monoisotopic Mass: 132.05349213
SMILES and InChIs

SMILES:
C(C(=O)N)C(C(=O)O)N
Canonical SMILES:
NC(=O)CC(C(=O)O)N
InChI:
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
InChIKey:
DCXYFEDJOCDNAF-UHFFFAOYSA-N

Cite this record

CBID:101918 http://www.chembase.cn/molecule-101918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-carbamoylpropanoic acid
IUPAC Traditional name
asparagin
Synonyms
DL-2-Aminosuccinamic acid hydrate
CAS Number
3130-87-8
MDL Number
MFCD00151039
PubChem SID
162088097
PubChem CID
236

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Maybridge SB01192 external link Add to cart
PubChem 236 external link
Data Source Data ID Price
Maybridge
SB01192 external link Add to cart Please log in.
Data Source Data ID
PubChem 236 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9985425  H Acceptors
H Donor LogD (pH = 5.5) -4.2879124 
LogD (pH = 7.4) -4.3236184  Log P -4.287831 
Molar Refractivity 28.3549 cm3 Polarizability 11.510928 Å3
Polar Surface Area 106.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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