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

C18H22N4O4 — CID 108818453

IUPAC2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\NC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C18H22N4O4/c1-11(2)8-16(18(25)26)20-10-13(9-19)17(24)22-15-6-4-14(5-7-15)21-12(3)23/h4-7,10-11,16,20H,8H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/b13-10-
InChIKeyAQFOTWOFXWZCAK-RAXLEYEMSA-N
MW358.40 g/mol
LogP2.08
Rot. Bonds8

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

2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid (PubChem CID 108818453) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
PubChem CID108818453
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\NC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C18H22N4O4/c1-11(2)8-16(18(25)26)20-10-13(9-19)17(24)22-15-6-4-14(5-7-15)21-12(3)23/h4-7,10-11,16,20H,8H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/b13-10-
InChIKeyAQFOTWOFXWZCAK-RAXLEYEMSA-N
XLogP2.08
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.08
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'}

Analyze 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[(Z)-3-[(1-carboxy-3-methylbutyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823216
2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
CID 108816877
2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-4-methylpentanoic acid
CID 108839954
2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid
CID 108820232
2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108851831
2-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108856299
(Z)-3-(4-acetamidoanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832812
2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108860727
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-ethylanilino)prop-2-enamide
CID 108818617
2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108828433
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
CID 108818847

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid (CID 108818453) is 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid is CC(=O)Nc1ccc(NC(=O)/C(C#N)=C\NC(CC(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid?
The InChIKey is AQFOTWOFXWZCAK-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-11(2)8-16(18(25)26)20-10-13(9-19)17(24)22-15-6-4-14(5-7-15)21-12(3)23/h4-7,10-11,16,20H,8H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/b13-10-.
What are the key properties of 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid?
2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid has a molecular weight of 358.40 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108818453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).