4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid

C23H33NO4S — CID 10454782

IUPAC4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CCC[C@@H]1CC[C@@H](O)C1(c2ccccc2)CC1
InChIInChI=1S/C23H33NO4S/c25-20(23(13-14-23)18-6-2-1-3-7-18)12-11-19-8-4-9-21(26)24(19)15-17-29-16-5-10-22(27)28/h1-3,6-7,19-20,25H,4-5,8-17H2,(H,27,28)/t19-,20-/m1/s1
InChIKeyBHSFLFGGYIAQAU-WOJBJXKFSA-N
MW419.59 g/mol
LogP3.84
Rot. Bonds12

About 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid

4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 10454782) has the molecular formula C23H33NO4S and a molecular weight of 419.59 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID10454782
Molecular FormulaC23H33NO4S
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Name4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CCC[C@@H]1CC[C@@H](O)C1(c2ccccc2)CC1
InChIInChI=1S/C23H33NO4S/c25-20(23(13-14-23)18-6-2-1-3-7-18)12-11-19-8-4-9-21(26)24(19)15-17-29-16-5-10-22(27)28/h1-3,6-7,19-20,25H,4-5,8-17H2,(H,27,28)/t19-,20-/m1/s1
InChIKeyBHSFLFGGYIAQAU-WOJBJXKFSA-N
XLogP3.84
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (CID 10454782) is 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is O=C(O)CCCSCCN1C(=O)CCC[C@@H]1CC[C@@H](O)C1(c2ccccc2)CC1.
What is the InChIKey of 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is BHSFLFGGYIAQAU-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H33NO4S/c25-20(23(13-14-23)18-6-2-1-3-7-18)12-11-19-8-4-9-21(26)24(19)15-17-29-16-5-10-22(27)28/h1-3,6-7,19-20,25H,4-5,8-17H2,(H,27,28)/t19-,20-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 419.59 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 10454782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).