2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C17H21N3O3S — CID 108846824

IUPAC2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\Nc1c(C)cccc1C)C(=O)O
InChIInChI=1S/C17H21N3O3S/c1-11-5-4-6-12(2)15(11)19-10-13(9-18)16(21)20-14(17(22)23)7-8-24-3/h4-6,10,14,19H,7-8H2,1-3H3,(H,20,21)(H,22,23)/b13-10-
InChIKeyOWHCMQHDFMEPFM-RAXLEYEMSA-N
MW347.44 g/mol
LogP2.45
Rot. Bonds8

About 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846824) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846824
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\Nc1c(C)cccc1C)C(=O)O
InChIInChI=1S/C17H21N3O3S/c1-11-5-4-6-12(2)15(11)19-10-13(9-18)16(21)20-14(17(22)23)7-8-24-3/h4-6,10,14,19H,7-8H2,1-3H3,(H,20,21)(H,22,23)/b13-10-
InChIKeyOWHCMQHDFMEPFM-RAXLEYEMSA-N
XLogP2.45
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.45
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)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846549
2-[[(Z)-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846626
2-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846721
2-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846709
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846650
2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846833
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846847
2-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846638
2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846826
2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846633
2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846727
3-[[(Z)-3-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816132

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846824) is 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C(C#N)=C\Nc1c(C)cccc1C)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is OWHCMQHDFMEPFM-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-5-4-6-12(2)15(11)19-10-13(9-18)16(21)20-14(17(22)23)7-8-24-3/h4-6,10,14,19H,7-8H2,1-3H3,(H,20,21)(H,22,23)/b13-10-.
What are the key properties of 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 347.44 g/mol, XLogP of 2.45, 8 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-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).