1-Methyl (2E)-4-(((2S)-2-amino-2-carboxyethyl)amino)-4-oxo-2-butenoate
(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
Molecular Identity
1-Methyl (2E)-4-(((2S)-2-amino-2-carboxyethyl)amino)-4-oxo-2-butenoate
(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID: 6438678
N(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid is a monocarboxylic acid amide obtained by the formal condensation of the terminal amino group of 3-amino-L-alanine with the carboxy group of (2E)-4-methoxy-4-oxobut-2-enoic acid. It has a role as a metabolite. It is a methyl ester, a monocarboxylic acid amide and an enoate ester. It is functionally related to a 3-amino-L-alanine.
2D Structure
Properties
C8H12N2O5
Molecular Formula
216.19
Molecular Weight
g/mol
216.0746
Exact Mass
Da
-4
XLogP
Drug-like (Lipinski: < 5)
119
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
6
H-Bond Acceptors
287
Complexity
SMILES
Canonical SMILES
SMILES: COC(=O)C=CC(=O)NCC(C(=O)O)NIsomeric SMILES
SMILES: COC(=O)/C=C/C(=O)NC[C@@H](C(=O)O)NSynonyms(20)
FMDP96920-07-9N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acidCHEBI:74407DTXSID601153658N(3)-(4-Methoxyfumaroyl)-L-2,3-diaminopropionic acid1-Methyl (2E)-4-(((2S)-2-amino-2-carboxyethyl)amino)-4-oxo-2-butenoate1-Methyl (2E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxo-2-butenoateRefChem:907660DTXCID601585184(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acidCHEMBL19113733-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}-L-alanine2-Butenoic acid, 4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxo-, 1-methyl ester, (2E)-orb1700582
Data from PubChem (NCBI)
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Molecular Structure
1-Methyl (2E)-4-(((2S)-2-amino-2-carboxyethyl)amino)-4-oxo-2-butenoate
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Drug Network
Trials and conditions connected to 1-Methyl (2E)-4-(((2S)-2-amino-2-carboxyethyl)amino)-4-oxo-2-butenoate
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