(2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid

C24H30N2O6S — CID 152761136

IUPAC(2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid
SMILESCC(C)CCC(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(-c3ccc(O)cc3)cc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C24H30N2O6S/c1-16(2)3-12-23(28)25-19-13-14-26(22(15-19)24(29)30)33(31,32)21-10-6-18(7-11-21)17-4-8-20(27)9-5-17/h4-11,16,19,22,27H,3,12-15H2,1-2H3,(H,25,28)(H,29,30)/t19-,22-/m1/s1
InChIKeyBTWPBOIANKPKGZ-DENIHFKCSA-N
MW474.58 g/mol
LogP3.22
Rot. Bonds8

About (2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid

(2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid (PubChem CID 152761136) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is (2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid
PubChem CID152761136
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name(2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid
SMILESCC(C)CCC(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(-c3ccc(O)cc3)cc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C24H30N2O6S/c1-16(2)3-12-23(28)25-19-13-14-26(22(15-19)24(29)30)33(31,32)21-10-6-18(7-11-21)17-4-8-20(27)9-5-17/h4-11,16,19,22,27H,3,12-15H2,1-2H3,(H,25,28)(H,29,30)/t19-,22-/m1/s1
InChIKeyBTWPBOIANKPKGZ-DENIHFKCSA-N
XLogP3.22
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid (CID 152761136) is (2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid is CC(C)CCC(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(-c3ccc(O)cc3)cc2)[C@@H](C(=O)O)C1.
What is the InChIKey of (2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid?
The InChIKey is BTWPBOIANKPKGZ-DENIHFKCSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-16(2)3-12-23(28)25-19-13-14-26(22(15-19)24(29)30)33(31,32)21-10-6-18(7-11-21)17-4-8-20(27)9-5-17/h4-11,16,19,22,27H,3,12-15H2,1-2H3,(H,25,28)(H,29,30)/t19-,22-/m1/s1.
What are the key properties of (2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid?
(2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid has a molecular weight of 474.58 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-4-(4-methylpentanoylamino)piperidine-2-carboxylic acid is sourced from PubChem (CID 152761136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).