4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid

C29H33NO5S — CID 14695057

IUPAC4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid
SMILESCCCc1ccc(COc2ccc(C(=O)Nc3ccccc3S(=O)CCCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C29H33NO5S/c1-4-8-22-12-14-23(15-13-22)19-35-26-17-16-24(20(2)21(26)3)29(33)30-25-9-5-6-10-27(25)36(34)18-7-11-28(31)32/h5-6,9-10,12-17H,4,7-8,11,18-19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyYVLGXKSBAJTEIC-UHFFFAOYSA-N
MW507.65 g/mol
LogP6.06
Rot. Bonds12

About 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid

4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid (PubChem CID 14695057) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid.

Molecular Properties

Compound Name4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid
PubChem CID14695057
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC Name4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid
SMILESCCCc1ccc(COc2ccc(C(=O)Nc3ccccc3S(=O)CCCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C29H33NO5S/c1-4-8-22-12-14-23(15-13-22)19-35-26-17-16-24(20(2)21(26)3)29(33)30-25-9-5-6-10-27(25)36(34)18-7-11-28(31)32/h5-6,9-10,12-17H,4,7-8,11,18-19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyYVLGXKSBAJTEIC-UHFFFAOYSA-N
XLogP6.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14695014
2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzamide
CID 57071243
4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid
CID 14695048
5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid
CID 82266372
4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid
CID 67659332
2-[[4-[(4-ethylphenyl)methoxy]-2,3-dimethylbenzoyl]amino]-4-phenoxybutanoic acid
CID 67659975
5-(2-methoxyphenyl)sulfinylpentanoic acid
CID 61290365
4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid
CID 139610059
2-(6-acetyl-2-methyl-3-phenylmethoxyphenyl)acetic acid
CID 91863973
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
3-(4-oxo-7-phenylmethoxy-8-propylchromen-2-yl)propanoic acid
CID 21163139
4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid
CID 139921614

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid?
The IUPAC name of 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid (CID 14695057) is 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid.
What is the SMILES notation for 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid?
The canonical SMILES for 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid is CCCc1ccc(COc2ccc(C(=O)Nc3ccccc3S(=O)CCCC(=O)O)c(C)c2C)cc1.
What is the InChIKey of 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid?
The InChIKey is YVLGXKSBAJTEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-4-8-22-12-14-23(15-13-22)19-35-26-17-16-24(20(2)21(26)3)29(33)30-25-9-5-6-10-27(25)36(34)18-7-11-28(31)32/h5-6,9-10,12-17H,4,7-8,11,18-19H2,1-3H3,(H,30,33)(H,31,32).
What are the key properties of 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid?
4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid has a molecular weight of 507.65 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenyl]sulfinylbutanoic acid is sourced from PubChem (CID 14695057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).