2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C19H25N3O3S — CID 108846549

IUPAC2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\Nc1c(C)cccc1C(C)C)C(=O)O
InChIInChI=1S/C19H25N3O3S/c1-12(2)15-7-5-6-13(3)17(15)21-11-14(10-20)18(23)22-16(19(24)25)8-9-26-4/h5-7,11-12,16,21H,8-9H2,1-4H3,(H,22,23)(H,24,25)/b14-11-
InChIKeyRLOPUVNKQULBCA-KAMYIIQDSA-N
MW375.49 g/mol
LogP3.26
Rot. Bonds9

About 2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846549) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846549
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\Nc1c(C)cccc1C(C)C)C(=O)O
InChIInChI=1S/C19H25N3O3S/c1-12(2)15-7-5-6-13(3)17(15)21-11-14(10-20)18(23)22-16(19(24)25)8-9-26-4/h5-7,11-12,16,21H,8-9H2,1-4H3,(H,22,23)(H,24,25)/b14-11-
InChIKeyRLOPUVNKQULBCA-KAMYIIQDSA-N
XLogP3.26
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.26
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'}

Analyze 2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846824
2-[[(Z)-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846626
2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845430
2-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846721
3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817558
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)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846638
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-(2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846173
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108822483

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846549) is 2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C(C#N)=C\Nc1c(C)cccc1C(C)C)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RLOPUVNKQULBCA-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-12(2)15-7-5-6-13(3)17(15)21-11-14(10-20)18(23)22-16(19(24)25)8-9-26-4/h5-7,11-12,16,21H,8-9H2,1-4H3,(H,22,23)(H,24,25)/b14-11-.
What are the key properties of 2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 375.49 g/mol, XLogP of 3.26, 9 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-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).