2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid

C16H19N3O4 — CID 108828433

IUPAC2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H19N3O4/c1-10(2)14(16(21)22)18-9-11(8-17)15(20)19-12-4-6-13(23-3)7-5-12/h4-7,9-10,14,18H,1-3H3,(H,19,20)(H,21,22)/b11-9-
InChIKeyDFRFONYTHCZZED-LUAWRHEFSA-N
MW317.35 g/mol
LogP1.74
Rot. Bonds7

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

2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (PubChem CID 108828433) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
PubChem CID108828433
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H19N3O4/c1-10(2)14(16(21)22)18-9-11(8-17)15(20)19-12-4-6-13(23-3)7-5-12/h4-7,9-10,14,18H,1-3H3,(H,19,20)(H,21,22)/b11-9-
InChIKeyDFRFONYTHCZZED-LUAWRHEFSA-N
XLogP1.74
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.74
H-Bond Donors ≤ 53
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)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108860727
2-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108856299
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108827319
2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108816875
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828384
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108851831
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
CID 108828442
(Z)-3-(2-chloroethylamino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828456
(Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide
CID 108828662
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849599

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (CID 108828433) is 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is COc1ccc(NC(=O)/C(C#N)=C\NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The InChIKey is DFRFONYTHCZZED-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-10(2)14(16(21)22)18-9-11(8-17)15(20)19-12-4-6-13(23-3)7-5-12/h4-7,9-10,14,18H,1-3H3,(H,19,20)(H,21,22)/b11-9-.
What are the key properties of 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid has a molecular weight of 317.35 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108828433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).