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

C25H29F2N3O4S — CID 59983537

IUPAC2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-difluoroanilino)-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(F)cc1F
InChIInChI=1S/C25H29F2N3O4S/c1-5-6-13-34-23(29-17-8-10-18(11-9-17)35-25(3,4)24(32)33)15(2)21(28)22(31)30-20-12-7-16(26)14-19(20)27/h7-12,14H,5-6,13,28H2,1-4H3,(H,30,31)(H,32,33)/b21-15-,29-23-
InChIKeyXJDQRNSXMUZHRU-PBGYIOMVSA-N
MW505.59 g/mol
LogP5.64
Rot. Bonds10

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

2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-difluoroanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983537) has the molecular formula C25H29F2N3O4S and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-difluoroanilino)-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-difluoroanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983537
Molecular FormulaC25H29F2N3O4S
Molecular Weight505.59 g/mol
Exact Mass505.18
IUPAC Name2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-difluoroanilino)-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(F)cc1F
InChIInChI=1S/C25H29F2N3O4S/c1-5-6-13-34-23(29-17-8-10-18(11-9-17)35-25(3,4)24(32)33)15(2)21(28)22(31)30-20-12-7-16(26)14-19(20)27/h7-12,14H,5-6,13,28H2,1-4H3,(H,30,31)(H,32,33)/b21-15-,29-23-
InChIKeyXJDQRNSXMUZHRU-PBGYIOMVSA-N
XLogP5.64
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.64
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'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-difluoroanilino)-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-difluoroanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983537) is 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-difluoroanilino)-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-difluoroanilino)-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-difluoroanilino)-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(F)cc1F.
What is the InChIKey of 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-difluoroanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is XJDQRNSXMUZHRU-PBGYIOMVSA-N. The full InChI is InChI=1S/C25H29F2N3O4S/c1-5-6-13-34-23(29-17-8-10-18(11-9-17)35-25(3,4)24(32)33)15(2)21(28)22(31)30-20-12-7-16(26)14-19(20)27/h7-12,14H,5-6,13,28H2,1-4H3,(H,30,31)(H,32,33)/b21-15-,29-23-.
What are the key properties of 2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-difluoroanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[[(Z)-3-amino-1-butoxy-4-(2,4-difluoroanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 505.59 g/mol, XLogP of 5.64, 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-difluoroanilino)-2-methyl-4-oxobut-2-enylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).