alpha-Amino-beta-guanidinopropionic acid
Basic information
- CAS
14191-91-4- Standard SMILES
NC(N)=NC[C@H](N)C(=O)O- InChIKey
XNBJHKABANTVCP-REOHCLBHSA-N- Molecular formula
- C4H10N4O2
- Average molar mass
- 146.15 g/mol
- Monoisotopic mass
- 146.08037557
Overview
Beta-guanidino-L-alanine is a L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by a guanidino group. It has a role as a Brassica napus metabolite. It is a member of guanidines, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative.
Names & identifiers
- Preferred name
- alpha-Amino-beta-guanidinopropionic acid
- IUPAC
- (2S)-2-amino-3-(diaminomethylideneamino)propanoic acid
- English name
- alpha-amino-beta-guanidinopropionic acid
- Molecular formula
- C4H10N4O2
- Molecular weight
- 146.15
Names & synonyms
alpha-Amino-beta-guanidinopropionic acidDTXSID201793632462-51-33-((Aminoiminomethyl)amino)alanine2-amino-3-guanidinopropionic acidRefChem:915481DTXCID501018542-Amino-3-guanidino-propionic acid14191-91-43-((Aminoiminomethyl)amino)-L-alanine3-carbamimidamido-L-alanineAmino-guanidinopropionate
Show more names
Alanine, 3-[(aminoiminomethyl)amino]-(S)-2-Amino-3-guanidinopropanoic acid dihydrochloride
3-guanidino-L-alanine3-[(diaminomethylidene)amino]-l-alaninedinor-L-arginineL-Alanine, 3-((aminoiminomethyl)amino)-beta-guanidino-L-alanineNSC-334940NCIStruc1_000284NCIStruc2_000269
Database identifiers
- CAS
14191-91-4、2462-51-3- PubChem CID
- 160635
- DTXSID
DTXSID20179363- ChEMBL
Properties
Computed structural properties
- XLogP
- -4.9
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Boiling point
- 334.098 · 334.098±52.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.692 · 1.692±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.993 · 1.993±0.10(predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Beta-guanidino-L-alanine is a L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by a guanidino group. It has a role as a Brassica napus metabolite. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid and a member of guanidines.
Related reactions
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Compound notes
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