2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid

C25H33NO5S — CID 66662151

IUPAC2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(C(=O)NCC(C)C)cc1CSC(C)(C)C
InChIInChI=1S/C25H33NO5S/c1-16(2)14-26-24(29)18-8-10-20(19(13-18)15-32-25(3,4)5)31-22-11-17(12-23(27)28)7-9-21(22)30-6/h7-11,13,16H,12,14-15H2,1-6H3,(H,26,29)(H,27,28)
InChIKeyXHBJIMXJBSWLJX-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.53
Rot. Bonds10

About 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid

2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid (PubChem CID 66662151) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid
PubChem CID66662151
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Name2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(C(=O)NCC(C)C)cc1CSC(C)(C)C
InChIInChI=1S/C25H33NO5S/c1-16(2)14-26-24(29)18-8-10-20(19(13-18)15-32-25(3,4)5)31-22-11-17(12-23(27)28)7-9-21(22)30-6/h7-11,13,16H,12,14-15H2,1-6H3,(H,26,29)(H,27,28)
InChIKeyXHBJIMXJBSWLJX-UHFFFAOYSA-N
XLogP5.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 71268580
CID 71268580
methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 86677222
2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid
CID 44600918
3-acetamido-4-methoxy-N-(2-methylpropyl)benzamide
CID 110764209
3-ethenyl-4-methoxy-N-(2-methylpropyl)benzamide
CID 176508222
4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
CID 91878667
3-hydroxy-4-methoxy-N-[2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 115674974
N-(2-chloro-4-methylpentyl)-3-hydroxy-4-methoxybenzamide
CID 107157421
3,4-diethoxy-N-(2-methylpropyl)benzamide
CID 918264
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropylamino)pyridine-4-carboxamide
CID 109165743
2-(3,4-dimethoxyphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65036986
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid (CID 66662151) is 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1Oc1ccc(C(=O)NCC(C)C)cc1CSC(C)(C)C.
What is the InChIKey of 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid?
The InChIKey is XHBJIMXJBSWLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-16(2)14-26-24(29)18-8-10-20(19(13-18)15-32-25(3,4)5)31-22-11-17(12-23(27)28)7-9-21(22)30-6/h7-11,13,16H,12,14-15H2,1-6H3,(H,26,29)(H,27,28).
What are the key properties of 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid?
2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 459.61 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66662151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).