2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C26H24N2O6S — CID 18895733

IUPAC2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C26H24N2O6S/c1-3-22(24(30)28-21-14-7-6-13-20(21)26(33)34-2)35-17-10-8-9-16(15-17)27-23(29)18-11-4-5-12-19(18)25(31)32/h4-15,22H,3H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeySAFBVKJZDSQEOH-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.93
Rot. Bonds9

About 2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895733) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895733
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C26H24N2O6S/c1-3-22(24(30)28-21-14-7-6-13-20(21)26(33)34-2)35-17-10-8-9-16(15-17)27-23(29)18-11-4-5-12-19(18)25(31)32/h4-15,22H,3H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeySAFBVKJZDSQEOH-UHFFFAOYSA-N
XLogP4.93
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710
2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895721
methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]benzoate
CID 18906305
2-[[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895715
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
2-[[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895703
5-[2-[3-[(2-carboxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 18895753
2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895732
8-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897454
2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895748
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19313274

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895733) is 2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of 2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is SAFBVKJZDSQEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-3-22(24(30)28-21-14-7-6-13-20(21)26(33)34-2)35-17-10-8-9-16(15-17)27-23(29)18-11-4-5-12-19(18)25(31)32/h4-15,22H,3H2,1-2H3,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 492.55 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).