3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid

C15H17N3O5 — CID 108817716

IUPAC3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(N/C=C(/C#N)C(=O)NCCC(=O)O)c(OC)c1
InChIInChI=1S/C15H17N3O5/c1-22-11-3-4-12(13(7-11)23-2)18-9-10(8-16)15(21)17-6-5-14(19)20/h3-4,7,9,18H,5-6H2,1-2H3,(H,17,21)(H,19,20)/b10-9-
InChIKeyXLNKHUPHGNCXMJ-KTKRTIGZSA-N
MW319.32 g/mol
LogP1.11
Rot. Bonds8

About 3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid

3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid (PubChem CID 108817716) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid
PubChem CID108817716
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(N/C=C(/C#N)C(=O)NCCC(=O)O)c(OC)c1
InChIInChI=1S/C15H17N3O5/c1-22-11-3-4-12(13(7-11)23-2)18-9-10(8-16)15(21)17-6-5-14(19)20/h3-4,7,9,18H,5-6H2,1-2H3,(H,17,21)(H,19,20)/b10-9-
InChIKeyXLNKHUPHGNCXMJ-KTKRTIGZSA-N
XLogP1.11
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-N-(3-butoxypropyl)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enamide
CID 108837064
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N-(3-ethoxypropyl)prop-2-enamide
CID 108834093
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863060
3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817625
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857887
3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817843
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enamide
CID 108824427
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861195
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838867
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108817690
3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817561

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid (CID 108817716) is 3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid is COc1ccc(N/C=C(/C#N)C(=O)NCCC(=O)O)c(OC)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid?
The InChIKey is XLNKHUPHGNCXMJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-22-11-3-4-12(13(7-11)23-2)18-9-10(8-16)15(21)17-6-5-14(19)20/h3-4,7,9,18H,5-6H2,1-2H3,(H,17,21)(H,19,20)/b10-9-.
What are the key properties of 3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid has a molecular weight of 319.32 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).