3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid

C26H33NO7S — CID 69259072

IUPAC3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid
SMILESCc1cc(N(C(=O)CC(=O)O)C(C)C)cc(C)c1Oc1ccc(O)c(S(=O)(=O)CC2CCCC2)c1
InChIInChI=1S/C26H33NO7S/c1-16(2)27(24(29)14-25(30)31)20-11-17(3)26(18(4)12-20)34-21-9-10-22(28)23(13-21)35(32,33)15-19-7-5-6-8-19/h9-13,16,19,28H,5-8,14-15H2,1-4H3,(H,30,31)
InChIKeyBMLMOFXPVHIFNU-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.98
Rot. Bonds9

About 3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid

3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid (PubChem CID 69259072) has the molecular formula C26H33NO7S and a molecular weight of 503.62 g/mol. Its IUPAC name is 3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid
PubChem CID69259072
Molecular FormulaC26H33NO7S
Molecular Weight503.62 g/mol
Exact Mass503.20
IUPAC Name3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid
SMILESCc1cc(N(C(=O)CC(=O)O)C(C)C)cc(C)c1Oc1ccc(O)c(S(=O)(=O)CC2CCCC2)c1
InChIInChI=1S/C26H33NO7S/c1-16(2)27(24(29)14-25(30)31)20-11-17(3)26(18(4)12-20)34-21-9-10-22(28)23(13-21)35(32,33)15-19-7-5-6-8-19/h9-13,16,19,28H,5-8,14-15H2,1-4H3,(H,30,31)
InChIKeyBMLMOFXPVHIFNU-UHFFFAOYSA-N
XLogP4.98
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid (CID 69259072) is 3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid is Cc1cc(N(C(=O)CC(=O)O)C(C)C)cc(C)c1Oc1ccc(O)c(S(=O)(=O)CC2CCCC2)c1.
What is the InChIKey of 3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid?
The InChIKey is BMLMOFXPVHIFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO7S/c1-16(2)27(24(29)14-25(30)31)20-11-17(3)26(18(4)12-20)34-21-9-10-22(28)23(13-21)35(32,33)15-19-7-5-6-8-19/h9-13,16,19,28H,5-8,14-15H2,1-4H3,(H,30,31).
What are the key properties of 3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid?
3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid has a molecular weight of 503.62 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]-3,5-dimethyl-N-propan-2-ylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 69259072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).