2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C17H20N4O4S — CID 108846732

IUPAC2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\N(C(C)=O)c1cccc(N)c1)C(=O)O
InChIInChI=1S/C17H20N4O4S/c1-11(22)21(14-5-3-4-13(19)8-14)10-12(9-18)16(23)20-15(17(24)25)6-7-26-2/h3-5,8,10,15H,6-7,19H2,1-2H3,(H,20,23)(H,24,25)/b12-10-
InChIKeyZLSOHWJERBJNFS-BENRWUELSA-N
MW376.44 g/mol
LogP1.35
Rot. Bonds8

About 2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846732) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846732
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\N(C(C)=O)c1cccc(N)c1)C(=O)O
InChIInChI=1S/C17H20N4O4S/c1-11(22)21(14-5-3-4-13(19)8-14)10-12(9-18)16(23)20-15(17(24)25)6-7-26-2/h3-5,8,10,15H,6-7,19H2,1-2H3,(H,20,23)(H,24,25)/b12-10-
InChIKeyZLSOHWJERBJNFS-BENRWUELSA-N
XLogP1.35
TPSA136.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846727
2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846824
2-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846721
2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846783
(Z)-3-(N-acetyl-3-aminoanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858285
2-[[(Z)-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846626
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846847
2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846549
N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide
CID 108819979
2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846833
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846732) is 2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C(C#N)=C\N(C(C)=O)c1cccc(N)c1)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZLSOHWJERBJNFS-BENRWUELSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-11(22)21(14-5-3-4-13(19)8-14)10-12(9-18)16(23)20-15(17(24)25)6-7-26-2/h3-5,8,10,15H,6-7,19H2,1-2H3,(H,20,23)(H,24,25)/b12-10-.
What are the key properties of 2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 376.44 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).