2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid

C25H29Cl2NO5 — CID 175120118

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)[C@@](C)(CC(O)CO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2NO5/c1-3-21(23(31)32)28-22(15-7-9-17(26)10-8-15)20(16-5-4-6-18(27)11-16)13-25(2,24(28)33)12-19(30)14-29/h4-11,19-22,29-30H,3,12-14H2,1-2H3,(H,31,32)/t19?,20-,21?,22-,25+/m1/s1
InChIKeyVASSGDTYDWYAGF-IVIJIBJZSA-N
MW494.42 g/mol
LogP4.66
Rot. Bonds8

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid (PubChem CID 175120118) has the molecular formula C25H29Cl2NO5 and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid
PubChem CID175120118
Molecular FormulaC25H29Cl2NO5
Molecular Weight494.42 g/mol
Exact Mass493.14
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)[C@@](C)(CC(O)CO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2NO5/c1-3-21(23(31)32)28-22(15-7-9-17(26)10-8-15)20(16-5-4-6-18(27)11-16)13-25(2,24(28)33)12-19(30)14-29/h4-11,19-22,29-30H,3,12-14H2,1-2H3,(H,31,32)/t19?,20-,21?,22-,25+/m1/s1
InChIKeyVASSGDTYDWYAGF-IVIJIBJZSA-N
XLogP4.66
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid (CID 175120118) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid is CCC(C(=O)O)N1C(=O)[C@@](C)(CC(O)CO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid?
The InChIKey is VASSGDTYDWYAGF-IVIJIBJZSA-N. The full InChI is InChI=1S/C25H29Cl2NO5/c1-3-21(23(31)32)28-22(15-7-9-17(26)10-8-15)20(16-5-4-6-18(27)11-16)13-25(2,24(28)33)12-19(30)14-29/h4-11,19-22,29-30H,3,12-14H2,1-2H3,(H,31,32)/t19?,20-,21?,22-,25+/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid has a molecular weight of 494.42 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid is sourced from PubChem (CID 175120118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).