2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid

C28H35NO5S — CID 58713380

IUPAC2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid
SMILESCCCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H35NO5S/c1-4-5-8-19-29(35(32,33)26-18-15-23-11-6-7-12-24(23)21-26)20-9-10-22-13-16-25(17-14-22)34-28(2,3)27(30)31/h6-7,11-18,21H,4-5,8-10,19-20H2,1-3H3,(H,30,31)
InChIKeyGBTWJJFKENPOQU-UHFFFAOYSA-N
MW497.66 g/mol
LogP5.90
Rot. Bonds13

About 2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid

2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid (PubChem CID 58713380) has the molecular formula C28H35NO5S and a molecular weight of 497.66 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid
PubChem CID58713380
Molecular FormulaC28H35NO5S
Molecular Weight497.66 g/mol
Exact Mass497.22
IUPAC Name2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid
SMILESCCCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H35NO5S/c1-4-5-8-19-29(35(32,33)26-18-15-23-11-6-7-12-24(23)21-26)20-9-10-22-13-16-25(17-14-22)34-28(2,3)27(30)31/h6-7,11-18,21H,4-5,8-10,19-20H2,1-3H3,(H,30,31)
InChIKeyGBTWJJFKENPOQU-UHFFFAOYSA-N
XLogP5.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 58713313
2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 67686088
2-[hexyl(naphthalen-2-ylsulfonyl)amino]-N-hydroxyacetamide
CID 143926016
N-ethyl-N-(3-hydroxypropyl)naphthalene-2-sulfonamide
CID 115755343
N-benzyl-3-[benzyl(naphthalen-2-ylsulfonyl)amino]-N-(2-phenylethyl)propanamide
CID 3930265
2-[4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 58713213
3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid
CID 151966350
2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 22924186
6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid
CID 101015981
2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 18766460
2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid
CID 58713293
3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid
CID 58712936

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid (CID 58713380) is 2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid is CCCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid?
The InChIKey is GBTWJJFKENPOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5S/c1-4-5-8-19-29(35(32,33)26-18-15-23-11-6-7-12-24(23)21-26)20-9-10-22-13-16-25(17-14-22)34-28(2,3)27(30)31/h6-7,11-18,21H,4-5,8-10,19-20H2,1-3H3,(H,30,31).
What are the key properties of 2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid?
2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid has a molecular weight of 497.66 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid is sourced from PubChem (CID 58713380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).