3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid

C13H11F2N3O3 — CID 108817702

IUPAC3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/Nc1c(F)cccc1F)C(=O)NCCC(=O)O
InChIInChI=1S/C13H11F2N3O3/c14-9-2-1-3-10(15)12(9)18-7-8(6-16)13(21)17-5-4-11(19)20/h1-3,7,18H,4-5H2,(H,17,21)(H,19,20)/b8-7-
InChIKeyNCMJQWFNEIQPSO-FPLPWBNLSA-N
MW295.24 g/mol
LogP1.38
Rot. Bonds6

About 3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid

3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid (PubChem CID 108817702) has the molecular formula C13H11F2N3O3 and a molecular weight of 295.24 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid
PubChem CID108817702
Molecular FormulaC13H11F2N3O3
Molecular Weight295.24 g/mol
Exact Mass295.08
IUPAC Name3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/Nc1c(F)cccc1F)C(=O)NCCC(=O)O
InChIInChI=1S/C13H11F2N3O3/c14-9-2-1-3-10(15)12(9)18-7-8(6-16)13(21)17-5-4-11(19)20/h1-3,7,18H,4-5H2,(H,17,21)(H,19,20)/b8-7-
InChIKeyNCMJQWFNEIQPSO-FPLPWBNLSA-N
XLogP1.38
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108817690
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829250
3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817558
3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817561
3-[[(Z)-2-cyano-3-(2-phenylethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817592
3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid
CID 108817735
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815478
2-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845574
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
3-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817651
3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817610

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid (CID 108817702) is 3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid is N#C/C(=C/Nc1c(F)cccc1F)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid?
The InChIKey is NCMJQWFNEIQPSO-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H11F2N3O3/c14-9-2-1-3-10(15)12(9)18-7-8(6-16)13(21)17-5-4-11(19)20/h1-3,7,18H,4-5H2,(H,17,21)(H,19,20)/b8-7-.
What are the key properties of 3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid has a molecular weight of 295.24 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).