2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid

C27H35N3O4S — CID 91542007

IUPAC2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid
SMILES[H]/N=C(/C(=O)Nc1ccc(C)cc1C)C(C)/C(=N/c1ccc(SC(C)(C)C(=O)O)cc1)OCCCC
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/h9-14,16,19,28H,7-8,15H2,1-6H3,(H,30,31)(H,32,33)/b28-23+,29-25-
InChIKeyKABLCXRYLOKNQF-SIGMRPPMSA-N
MW497.66 g/mol
LogP6.40
Rot. Bonds11

About 2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 91542007) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID91542007
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid
SMILES[H]/N=C(/C(=O)Nc1ccc(C)cc1C)C(C)/C(=N/c1ccc(SC(C)(C)C(=O)O)cc1)OCCCC
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/h9-14,16,19,28H,7-8,15H2,1-6H3,(H,30,31)(H,32,33)/b28-23+,29-25-
InChIKeyKABLCXRYLOKNQF-SIGMRPPMSA-N
XLogP6.40
TPSA111.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid (CID 91542007) is 2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid is [H]/N=C(/C(=O)Nc1ccc(C)cc1C)C(C)/C(=N/c1ccc(SC(C)(C)C(=O)O)cc1)OCCCC.
What is the InChIKey of 2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is KABLCXRYLOKNQF-SIGMRPPMSA-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/h9-14,16,19,28H,7-8,15H2,1-6H3,(H,30,31)(H,32,33)/b28-23+,29-25-.
What are the key properties of 2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 497.66 g/mol, XLogP of 6.40, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-butoxy-4-(2,4-dimethylanilino)-3-imino-2-methyl-4-oxobutylidene]amino]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 91542007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).