3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid

C20H24O4S — CID 70387818

IUPAC3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(O)Cc1ccccc1OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H24O4S/c1-15(20(22)23)13-25-14-18(21)11-17-9-5-6-10-19(17)24-12-16-7-3-2-4-8-16/h2-10,15,18,21H,11-14H2,1H3,(H,22,23)
InChIKeyDTQKGMJHOROVDO-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.62
Rot. Bonds10

About 3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid

3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid (PubChem CID 70387818) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid
PubChem CID70387818
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Name3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(O)Cc1ccccc1OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H24O4S/c1-15(20(22)23)13-25-14-18(21)11-17-9-5-6-10-19(17)24-12-16-7-3-2-4-8-16/h2-10,15,18,21H,11-14H2,1H3,(H,22,23)
InChIKeyDTQKGMJHOROVDO-UHFFFAOYSA-N
XLogP3.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxy-3-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 117461801
1-[1,3-bis(2-phenylmethoxyphenyl)propan-2-yl]-2-phenylmethoxybenzene
CID 123524365
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
(2R)-2-(2-phenylmethoxyphenyl)propanoic acid
CID 129363475
2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid
CID 64914908
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
3-(3-fluoro-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 70863911
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate
CID 175236929
(2S)-2-amino-3-methyl-N-[(2-phenylmethoxyphenyl)methyl]butanamide;hydrochloride
CID 119296786
N-[(2-phenylmethoxyphenyl)methyl]-2-propan-2-ylsulfonylpropanamide
CID 51123622
2-methyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]propanamide
CID 94833652

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid (CID 70387818) is 3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid is CC(CSCC(O)Cc1ccccc1OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is DTQKGMJHOROVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4S/c1-15(20(22)23)13-25-14-18(21)11-17-9-5-6-10-19(17)24-12-16-7-3-2-4-8-16/h2-10,15,18,21H,11-14H2,1H3,(H,22,23).
What are the key properties of 3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid?
3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 360.48 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 70387818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).