4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid

C14H16N4O3 — CID 108846136

IUPAC4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid
SMILESCc1ccc(N/C=C(/C#N)C(=O)NCCCC(=O)O)nc1
InChIInChI=1S/C14H16N4O3/c1-10-4-5-12(17-8-10)18-9-11(7-15)14(21)16-6-2-3-13(19)20/h4-5,8-9H,2-3,6H2,1H3,(H,16,21)(H,17,18)(H,19,20)/b11-9-
InChIKeySIWVVUCGPVOQBZ-LUAWRHEFSA-N
MW288.31 g/mol
LogP1.19
Rot. Bonds7

About 4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid

4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid (PubChem CID 108846136) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid
PubChem CID108846136
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid
SMILESCc1ccc(N/C=C(/C#N)C(=O)NCCCC(=O)O)nc1
InChIInChI=1S/C14H16N4O3/c1-10-4-5-12(17-8-10)18-9-11(7-15)14(21)16-6-2-3-13(19)20/h4-5,8-9H,2-3,6H2,1H3,(H,16,21)(H,17,18)(H,19,20)/b11-9-
InChIKeySIWVVUCGPVOQBZ-LUAWRHEFSA-N
XLogP1.19
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
CID 108846040
6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845152
ethyl (Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoate
CID 6123042
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836868
4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906
4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid
CID 108845798
4-[[(Z)-2-cyano-3-(3,4-dichloroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845801
4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846089
6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845154
4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid
CID 108845815
4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid
CID 108845918
6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845275

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid (CID 108846136) is 4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid is Cc1ccc(N/C=C(/C#N)C(=O)NCCCC(=O)O)nc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid?
The InChIKey is SIWVVUCGPVOQBZ-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10-4-5-12(17-8-10)18-9-11(7-15)14(21)16-6-2-3-13(19)20/h4-5,8-9H,2-3,6H2,1H3,(H,16,21)(H,17,18)(H,19,20)/b11-9-.
What are the key properties of 4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108846136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).