2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid

C15H16N4O4 — CID 108844868

IUPAC2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCC(=O)Nc1cccc(N/C=C(/C#N)C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C15H16N4O4/c1-9(15(22)23)18-14(21)11(7-16)8-17-12-4-3-5-13(6-12)19-10(2)20/h3-6,8-9,17H,1-2H3,(H,18,21)(H,19,20)(H,22,23)/b11-8-
InChIKeyHQFVJQIRQVAMJH-FLIBITNWSA-N
MW316.32 g/mol
LogP1.05
Rot. Bonds6

About 2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid

2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (PubChem CID 108844868) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
PubChem CID108844868
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCC(=O)Nc1cccc(N/C=C(/C#N)C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C15H16N4O4/c1-9(15(22)23)18-14(21)11(7-16)8-17-12-4-3-5-13(6-12)19-10(2)20/h3-6,8-9,17H,1-2H3,(H,18,21)(H,19,20)(H,22,23)/b11-8-
InChIKeyHQFVJQIRQVAMJH-FLIBITNWSA-N
XLogP1.05
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.05
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

(Z)-3-(3-acetamidoanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827436
2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844902
2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844784
2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid
CID 108844772
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
(Z)-2-cyano-3-(3-hydroxyanilino)-N-propan-2-ylprop-2-enamide
CID 108829464
2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844693
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108844982
(Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide
CID 108862713
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108818841
2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844941

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (CID 108844868) is 2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is CC(=O)Nc1cccc(N/C=C(/C#N)C(=O)NC(C)C(=O)O)c1.
What is the InChIKey of 2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The InChIKey is HQFVJQIRQVAMJH-FLIBITNWSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-9(15(22)23)18-14(21)11(7-16)8-17-12-4-3-5-13(6-12)19-10(2)20/h3-6,8-9,17H,1-2H3,(H,18,21)(H,19,20)(H,22,23)/b11-8-.
What are the key properties of 2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid has a molecular weight of 316.32 g/mol, XLogP of 1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108844868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).