2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid

C27H35N3O4S — CID 59983478

IUPAC2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCOC(=N\c1ccc(SC(C)(C)C(=O)O)cc1)/C(C)=C(\N)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C27H35N3O4S/c1-7-8-15-34-25(29-20-10-12-21(13-11-20)35-27(5,6)26(32)33)19(4)23(28)24(31)30-22-14-9-17(2)16-18(22)3/h9-14,16H,7-8,15,28H2,1-6H3,(H,30,31)(H,32,33)/b23-19-,29-25-
InChIKeyIWOHOZHSDVMAKM-IKLXCSCISA-N
MW497.66 g/mol
LogP5.98
Rot. Bonds10

About 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983478) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983478
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCOC(=N\c1ccc(SC(C)(C)C(=O)O)cc1)/C(C)=C(\N)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C27H35N3O4S/c1-7-8-15-34-25(29-20-10-12-21(13-11-20)35-27(5,6)26(32)33)19(4)23(28)24(31)30-22-14-9-17(2)16-18(22)3/h9-14,16H,7-8,15,28H2,1-6H3,(H,30,31)(H,32,33)/b23-19-,29-25-
InChIKeyIWOHOZHSDVMAKM-IKLXCSCISA-N
XLogP5.98
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983478) is 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid is CCCCOC(=N\c1ccc(SC(C)(C)C(=O)O)cc1)/C(C)=C(\N)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is IWOHOZHSDVMAKM-IKLXCSCISA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-7-8-15-34-25(29-20-10-12-21(13-11-20)35-27(5,6)26(32)33)19(4)23(28)24(31)30-22-14-9-17(2)16-18(22)3/h9-14,16H,7-8,15,28H2,1-6H3,(H,30,31)(H,32,33)/b23-19-,29-25-.
What are the key properties of 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 497.66 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-dimethylanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).