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

C15H17N3O4 — CID 108816875

IUPAC2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(N/C=C(/C#N)C(=O)Nc1cccc(O)c1)C(=O)O
InChIInChI=1S/C15H17N3O4/c1-9(2)13(15(21)22)17-8-10(7-16)14(20)18-11-4-3-5-12(19)6-11/h3-6,8-9,13,17,19H,1-2H3,(H,18,20)(H,21,22)/b10-8-
InChIKeyOFSYWYAUCZUOCD-NTMALXAHSA-N
MW303.32 g/mol
LogP1.44
Rot. Bonds6

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

2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (PubChem CID 108816875) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
PubChem CID108816875
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(N/C=C(/C#N)C(=O)Nc1cccc(O)c1)C(=O)O
InChIInChI=1S/C15H17N3O4/c1-9(2)13(15(21)22)17-8-10(7-16)14(20)18-11-4-3-5-12(19)6-11/h3-6,8-9,13,17,19H,1-2H3,(H,18,20)(H,21,22)/b10-8-
InChIKeyOFSYWYAUCZUOCD-NTMALXAHSA-N
XLogP1.44
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.44
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)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid with MolForge

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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]-4-methylpentanoic acid
CID 108816877
(Z)-3-anilino-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816953
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
2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108828433
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816826
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817155
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-propan-2-yloxypropylamino)prop-2-enamide
CID 108816983
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816915
(Z)-2-cyano-3-(3-hydroxyanilino)-N-propan-2-ylprop-2-enamide
CID 108829464
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]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (CID 108816875) is 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is CC(C)C(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]-3-methylbutanoic acid?
The InChIKey is OFSYWYAUCZUOCD-NTMALXAHSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-9(2)13(15(21)22)17-8-10(7-16)14(20)18-11-4-3-5-12(19)6-11/h3-6,8-9,13,17,19H,1-2H3,(H,18,20)(H,21,22)/b10-8-.
What are the key properties of 2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.44, 6 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]-3-methylbutanoic acid is sourced from PubChem (CID 108816875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).