2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid

C23H30N2O4S — CID 46208770

IUPAC2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid
SMILESCC(C)(C)SCc1cc(NC(=O)C(C)(C)C)ccc1Oc1ccc(CC(=O)O)cn1
InChIInChI=1S/C23H30N2O4S/c1-22(2,3)21(28)25-17-8-9-18(16(12-17)14-30-23(4,5)6)29-19-10-7-15(13-24-19)11-20(26)27/h7-10,12-13H,11,14H2,1-6H3,(H,25,28)(H,26,27)
InChIKeyMPOBMNLMVPNEAA-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.52
Rot. Bonds7

About 2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid

2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid (PubChem CID 46208770) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid
PubChem CID46208770
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid
SMILESCC(C)(C)SCc1cc(NC(=O)C(C)(C)C)ccc1Oc1ccc(CC(=O)O)cn1
InChIInChI=1S/C23H30N2O4S/c1-22(2,3)21(28)25-17-8-9-18(16(12-17)14-30-23(4,5)6)29-19-10-7-15(13-24-19)11-20(26)27/h7-10,12-13H,11,14H2,1-6H3,(H,25,28)(H,26,27)
InChIKeyMPOBMNLMVPNEAA-UHFFFAOYSA-N
XLogP5.52
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid with MolForge

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Related Compounds

Carboxy Pioglitazone (M-V)
CID 10068721
2-[2-Oxo-2-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]ethyl]sulfanylacetic acid
CID 2814196
(3S)-3-hydroxy-4-methyl-N-(3-methyl-4-pyridin-4-yloxyphenyl)pentanamide
CID 124624551
N-[3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]propanamide
CID 13025336
2-[2-(2-tert-butylphenoxy)pyridin-3-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 67026894
6-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]hexanoic acid
CID 86599815
4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoic acid
CID 86599816
4-[4-[4-[(2-Fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-2,3-dihydrothiophene-2-carboxylic acid
CID 123456277
6-Acetamido-3-(4-pyridyl)coumarin
CID 3028035
2-[(Z)-2-amino-2-pyridin-3-ylethenyl]sulfanyl-N-[3-(difluoromethyl)-4-pentoxyphenyl]prop-2-enamide
CID 162603992
2-[2-[[6-(4-Tert-butylphenoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 2814285
N-(3-methyl-4-pyridin-4-yloxyphenyl)-3-sulfanylpropanamide
CID 177680868

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid (CID 46208770) is 2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid is CC(C)(C)SCc1cc(NC(=O)C(C)(C)C)ccc1Oc1ccc(CC(=O)O)cn1.
What is the InChIKey of 2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid?
The InChIKey is MPOBMNLMVPNEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-22(2,3)21(28)25-17-8-9-18(16(12-17)14-30-23(4,5)6)29-19-10-7-15(13-24-19)11-20(26)27/h7-10,12-13H,11,14H2,1-6H3,(H,25,28)(H,26,27).
What are the key properties of 2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid?
2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid has a molecular weight of 430.57 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid is sourced from PubChem (CID 46208770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).