3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid

C10H15NO5 — CID 135837075

IUPAC3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
SMILESCCOC(=O)C(/C=N/CCC(=O)O)=C(/C)O
InChIInChI=1S/C10H15NO5/c1-3-16-10(15)8(7(2)12)6-11-5-4-9(13)14/h6,12H,3-5H2,1-2H3,(H,13,14)/b8-7-,11-6+
InChIKeyDXQRZHFQJSJHSW-YKFSIMETSA-N
MW229.23 g/mol
LogP0.93
Rot. Bonds6

About 3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid

3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid (PubChem CID 135837075) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
PubChem CID135837075
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
SMILESCCOC(=O)C(/C=N/CCC(=O)O)=C(/C)O
InChIInChI=1S/C10H15NO5/c1-3-16-10(15)8(7(2)12)6-11-5-4-9(13)14/h6,12H,3-5H2,1-2H3,(H,13,14)/b8-7-,11-6+
InChIKeyDXQRZHFQJSJHSW-YKFSIMETSA-N
XLogP0.93
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 135430182
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
3-[2-[(2-acetyl-3-hydroxybut-2-enylidene)amino]ethyliminomethyl]-4-hydroxypent-3-en-2-one;iron
CID 154442383
ethyl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 15438220
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate
CID 177404582
ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate
CID 149163271
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid (CID 135837075) is 3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid is CCOC(=O)C(/C=N/CCC(=O)O)=C(/C)O.
What is the InChIKey of 3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid?
The InChIKey is DXQRZHFQJSJHSW-YKFSIMETSA-N. The full InChI is InChI=1S/C10H15NO5/c1-3-16-10(15)8(7(2)12)6-11-5-4-9(13)14/h6,12H,3-5H2,1-2H3,(H,13,14)/b8-7-,11-6+.
What are the key properties of 3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid?
3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid has a molecular weight of 229.23 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid is sourced from PubChem (CID 135837075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).