3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid

C20H27NO4S2 — CID 89291005

IUPAC3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid
SMILESO=C(O)SCSCCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C20H27NO4S2/c22-18(14-16-6-2-1-3-7-16)11-10-17-8-4-9-19(23)21(17)12-5-13-26-15-27-20(24)25/h1-3,6-7,10-11,17-18,22H,4-5,8-9,12-15H2,(H,24,25)/b11-10+/t17-,18?/m1/s1
InChIKeyNNHKFIYWSFCQQX-VCNNCIMLSA-N
MW409.57 g/mol
LogP4.02
Rot. Bonds10

About 3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid

3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid (PubChem CID 89291005) has the molecular formula C20H27NO4S2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid.

Molecular Properties

Compound Name3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid
PubChem CID89291005
Molecular FormulaC20H27NO4S2
Molecular Weight409.57 g/mol
Exact Mass409.14
IUPAC Name3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid
SMILESO=C(O)SCSCCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C20H27NO4S2/c22-18(14-16-6-2-1-3-7-16)11-10-17-8-4-9-19(23)21(17)12-5-13-26-15-27-20(24)25/h1-3,6-7,10-11,17-18,22H,4-5,8-9,12-15H2,(H,24,25)/b11-10+/t17-,18?/m1/s1
InChIKeyNNHKFIYWSFCQQX-VCNNCIMLSA-N
XLogP4.02
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020918
propan-2-yl 7-[2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 69020912
propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 123862098
N'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide
CID 142250336
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid
CID 87484019
5-[(2R)-2-[(E)-3-hydroxy-4-pyridin-2-ylbut-1-enyl]-6-oxopiperidin-1-yl]pentylsulfanylformic acid
CID 89291009
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid
CID 67318788
(6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11429414
4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
CID 162281726
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-oxazole-2-carboxylic acid
CID 67319911
5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid
CID 162301091
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]butoxy]acetic acid
CID 67011205

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid?
The IUPAC name of 3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid (CID 89291005) is 3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid.
What is the SMILES notation for 3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid?
The canonical SMILES for 3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid is O=C(O)SCSCCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1.
What is the InChIKey of 3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid?
The InChIKey is NNHKFIYWSFCQQX-VCNNCIMLSA-N. The full InChI is InChI=1S/C20H27NO4S2/c22-18(14-16-6-2-1-3-7-16)11-10-17-8-4-9-19(23)21(17)12-5-13-26-15-27-20(24)25/h1-3,6-7,10-11,17-18,22H,4-5,8-9,12-15H2,(H,24,25)/b11-10+/t17-,18?/m1/s1.
What are the key properties of 3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid?
3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid has a molecular weight of 409.57 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid is sourced from PubChem (CID 89291005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).