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1999-33-3 molecular structure
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2-(2-aminoacetamido)-3-carbamoylpropanoic acid

ChemBase ID: 104801
Molecular Formular: C6H11N3O4
Molecular Mass: 189.16924
Monoisotopic Mass: 189.07495585
SMILES and InChIs

SMILES:
NCC(=O)NC(CC(=O)N)C(=O)O
Canonical SMILES:
NCC(=O)NC(C(=O)O)CC(=O)N
InChI:
InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)
InChIKey:
FUESBOMYALLFNI-UHFFFAOYSA-N

Cite this record

CBID:104801 http://www.chembase.cn/molecule-104801.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-aminoacetamido)-3-carbamoylpropanoic acid
IUPAC Traditional name
2-(2-aminoacetamido)-3-carbamoylpropanoic acid
Synonyms
GLY-D-ASN
Gly-Asn
CAS Number
1999-33-3
24667-21-8
EC Number
217-881-4
MDL Number
MFCD00038155
PubChem SID
162092078
PubChem CID
306141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 306141 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3732355  H Acceptors
H Donor LogD (pH = 5.5) -5.3975964 
LogD (pH = 7.4) -5.462445  Log P -5.3977914 
Molar Refractivity 41.1584 cm3 Polarizability 16.472235 Å3
Polar Surface Area 135.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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