2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid

C22H25NO4S — CID 119180053

IUPAC2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)N1CCC(C(O)c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C22H25NO4S/c1-15(22(26)27)28-19-10-6-5-9-18(19)21(25)23-13-11-17(12-14-23)20(24)16-7-3-2-4-8-16/h2-10,15,17,20,24H,11-14H2,1H3,(H,26,27)
InChIKeyBXWKOMALJVKCOF-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.84
Rot. Bonds6

About 2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid

2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid (PubChem CID 119180053) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
PubChem CID119180053
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)N1CCC(C(O)c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C22H25NO4S/c1-15(22(26)27)28-19-10-6-5-9-18(19)21(25)23-13-11-17(12-14-23)20(24)16-7-3-2-4-8-16/h2-10,15,17,20,24H,11-14H2,1H3,(H,26,27)
InChIKeyBXWKOMALJVKCOF-UHFFFAOYSA-N
XLogP3.84
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119185429
2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179243
2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184330
2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120549869
2-(2-chlorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 55832752
2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179186
2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184820
(2R)-2-[2-[4-(2-ethoxyphenoxy)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 97233707
2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120549987
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
CID 166307242
2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119181332
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 56811767

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid (CID 119180053) is 2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1C(=O)N1CCC(C(O)c2ccccc2)CC1)C(=O)O.
What is the InChIKey of 2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
The InChIKey is BXWKOMALJVKCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-15(22(26)27)28-19-10-6-5-9-18(19)21(25)23-13-11-17(12-14-23)20(24)16-7-3-2-4-8-16/h2-10,15,17,20,24H,11-14H2,1H3,(H,26,27).
What are the key properties of 2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid?
2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid has a molecular weight of 399.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119180053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).