2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid

C13H14N4O3 — CID 108845016

IUPAC2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid
SMILESCc1ccc(N/C=C(/C#N)C(=O)NC(C)C(=O)O)cn1
InChIInChI=1S/C13H14N4O3/c1-8-3-4-11(7-15-8)16-6-10(5-14)12(18)17-9(2)13(19)20/h3-4,6-7,9,16H,1-2H3,(H,17,18)(H,19,20)/b10-6-
InChIKeyJIGDUECGQVCOSQ-POHAHGRESA-N
MW274.28 g/mol
LogP0.80
Rot. Bonds5

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

2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid (PubChem CID 108845016) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid
PubChem CID108845016
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid
SMILESCc1ccc(N/C=C(/C#N)C(=O)NC(C)C(=O)O)cn1
InChIInChI=1S/C13H14N4O3/c1-8-3-4-11(7-15-8)16-6-10(5-14)12(18)17-9(2)13(19)20/h3-4,6-7,9,16H,1-2H3,(H,17,18)(H,19,20)/b10-6-
InChIKeyJIGDUECGQVCOSQ-POHAHGRESA-N
XLogP0.80
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.80
H-Bond Donors ≤ 53
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

2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844902
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108844982
2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844784
2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844868
(Z)-2-cyano-N-(2-cyanophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108826838
2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid
CID 108844878
2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid
CID 108844772
2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844693
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108829065
ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108824230
2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844941
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108859903

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid (CID 108845016) is 2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid is Cc1ccc(N/C=C(/C#N)C(=O)NC(C)C(=O)O)cn1.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid?
The InChIKey is JIGDUECGQVCOSQ-POHAHGRESA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-3-4-11(7-15-8)16-6-10(5-14)12(18)17-9(2)13(19)20/h3-4,6-7,9,16H,1-2H3,(H,17,18)(H,19,20)/b10-6-.
What are the key properties of 2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid?
2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108845016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).