2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid

C13H13N3O4 — CID 108844772

IUPAC2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccccc1O)C(=O)O
InChIInChI=1S/C13H13N3O4/c1-8(13(19)20)16-12(18)9(6-14)7-15-10-4-2-3-5-11(10)17/h2-5,7-8,15,17H,1H3,(H,16,18)(H,19,20)/b9-7-
InChIKeyJXDLFAULGMCCCV-CLFYSBASSA-N
MW275.26 g/mol
LogP0.80
Rot. Bonds5

About 2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid

2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid (PubChem CID 108844772) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid
PubChem CID108844772
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccccc1O)C(=O)O
InChIInChI=1S/C13H13N3O4/c1-8(13(19)20)16-12(18)9(6-14)7-15-10-4-2-3-5-11(10)17/h2-5,7-8,15,17H,1H3,(H,16,18)(H,19,20)/b9-7-
InChIKeyJXDLFAULGMCCCV-CLFYSBASSA-N
XLogP0.80
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844941
N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide
CID 16740256
2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844902
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108844982
2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844868
2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845687
2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid
CID 108845016
2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108845007
2-[[(Z)-2-cyano-3-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846173
2-[[(Z)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
CID 108844797
2-[[(Z)-2-cyano-3-(2-cyanoanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846187
2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844784

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid (CID 108844772) is 2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid is CC(NC(=O)/C(C#N)=C\Nc1ccccc1O)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid?
The InChIKey is JXDLFAULGMCCCV-CLFYSBASSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8(13(19)20)16-12(18)9(6-14)7-15-10-4-2-3-5-11(10)17/h2-5,7-8,15,17H,1H3,(H,16,18)(H,19,20)/b9-7-.
What are the key properties of 2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid?
2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid has a molecular weight of 275.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108844772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).