2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid

C16H19N3O4 — CID 108816877

IUPAC2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N/C=C(/C#N)C(=O)Nc1cccc(O)c1)C(=O)O
InChIInChI=1S/C16H19N3O4/c1-10(2)6-14(16(22)23)18-9-11(8-17)15(21)19-12-4-3-5-13(20)7-12/h3-5,7,9-10,14,18,20H,6H2,1-2H3,(H,19,21)(H,22,23)/b11-9-
InChIKeyKARBLONBHPRZRC-LUAWRHEFSA-N
MW317.35 g/mol
LogP1.83
Rot. Bonds7

About 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid

2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid (PubChem CID 108816877) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
PubChem CID108816877
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N/C=C(/C#N)C(=O)Nc1cccc(O)c1)C(=O)O
InChIInChI=1S/C16H19N3O4/c1-10(2)6-14(16(22)23)18-9-11(8-17)15(21)19-12-4-3-5-13(20)7-12/h3-5,7,9-10,14,18,20H,6H2,1-2H3,(H,19,21)(H,22,23)/b11-9-
InChIKeyKARBLONBHPRZRC-LUAWRHEFSA-N
XLogP1.83
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108816873
2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108816875
2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
CID 108818453
4-[[(Z)-3-[(1-carboxy-3-methylbutyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823216
(Z)-3-anilino-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816953
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817155
2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-4-methylpentanoic acid
CID 108839954
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816826
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-propan-2-yloxypropylamino)prop-2-enamide
CID 108816983
3-[[(Z)-3-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816132
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817027
4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid
CID 108816876

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid (CID 108816877) is 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid is CC(C)CC(N/C=C(/C#N)C(=O)Nc1cccc(O)c1)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid?
The InChIKey is KARBLONBHPRZRC-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-10(2)6-14(16(22)23)18-9-11(8-17)15(21)19-12-4-3-5-13(20)7-12/h3-5,7,9-10,14,18,20H,6H2,1-2H3,(H,19,21)(H,22,23)/b11-9-.
What are the key properties of 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid?
2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid has a molecular weight of 317.35 g/mol, XLogP of 1.83, 7 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-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108816877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).