3-(((2E)-4-Amino-1,4-dioxo-2-buten-1-yl)amino)-L-alanine
Basic information
- CAS
91235-43-7- Standard SMILES
NC(=O)/C=C/C(=O)NC[C@H](N)C(=O)O- InChIKey
TXNRYTCUNXUNFH-QPHDTYRISA-N- Molecular formula
- C7H11N3O4
- Average molar mass
- 201.18 g/mol
- Monoisotopic mass
- 201.07495583
Overview
N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid is an L-alanine derivative obtained by formal condensation of the carboxy group of fumaric acid monoamide with the side-chain amino group of 3-amino-L-alanine. It has a role as a bacterial metabolite. It is a primary carboxamide, a secondary carboxamide, an enamide and a L-alanine derivative. It is functionally related to a 3-amino-L-alanine and a fumaric acid. It is a tautomer of a N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid zwitterion.
Names & identifiers
- Preferred name
- 3-(((2E)-4-Amino-1,4-dioxo-2-buten-1-yl)amino)-L-alanine
- IUPAC
- (2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
Names & synonyms
FCDP91235-43-7N(beta)-Fumarylcarboxyamido-2,3-diaminopropionic acidDTXSID401201936(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acidL-Alanine, 3-((4-amino-1,4-dioxo-2-butenyl)amino)-, (E)-3-(((2E)-4-Amino-1,4-dioxo-2-buten-1-yl)amino)-L-alanine3-[[(2E)-4-Amino-1,4-dioxo-2-buten-1-yl]amino]-L-alanine(2S)-2-amino-3-(((E)-4-amino-4-oxobut-2-enoyl)amino)propanoic acidRefChem:910797DTXCID801633369N beta-furmarylcarboxyamido-2,3-diaminopropionic acid
Show more names
(2S)-3-(((E)-4-amino-4-oxobut-2-enoyl)amino)-2-azaniumylpropanoate3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-L-alanineN(3)-fumaramoyl-(S)-2,3-diaminopropanoic acidNbeta-Furmarylcarboxyamido-2,3-diaminopropionic acidSCHEMBL29895331CHEBI:85347N(3)-fumaramoyl-3-amino-L-alanineN(3)-fumaramoyl-L-2,3-diaminopropanoic acid
Database identifiers
- CAS
91235-43-7- PubChem CID
- 6439892
- DTXSID
DTXSID401201936
Properties
Computed structural properties
- XLogP
- -4.9
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 274
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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