(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid

C17H17ClO3S — CID 100548020

IUPAC(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
SMILESCOc1ccc(C[C@@H](Sc2ccc(C)cc2)C(=O)O)cc1Cl
InChIInChI=1S/C17H17ClO3S/c1-11-3-6-13(7-4-11)22-16(17(19)20)10-12-5-8-15(21-2)14(18)9-12/h3-9,16H,10H2,1-2H3,(H,19,20)/t16-/m1/s1
InChIKeyRXOONYIHHVSHEK-MRXNPFEDSA-N
MW336.84 g/mol
LogP4.45
Rot. Bonds6

About (2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid

(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid (PubChem CID 100548020) has the molecular formula C17H17ClO3S and a molecular weight of 336.84 g/mol. Its IUPAC name is (2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
PubChem CID100548020
Molecular FormulaC17H17ClO3S
Molecular Weight336.84 g/mol
Exact Mass336.06
IUPAC Name(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
SMILESCOc1ccc(C[C@@H](Sc2ccc(C)cc2)C(=O)O)cc1Cl
InChIInChI=1S/C17H17ClO3S/c1-11-3-6-13(7-4-11)22-16(17(19)20)10-12-5-8-15(21-2)14(18)9-12/h3-9,16H,10H2,1-2H3,(H,19,20)/t16-/m1/s1
InChIKeyRXOONYIHHVSHEK-MRXNPFEDSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
(2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100538531
(2R)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100535533
(2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100536034
2-(4-chlorophenyl)sulfanyl-3-(3-methoxyphenyl)propanoic acid
CID 133241012
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 100557554
3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241710
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 91056807
2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid
CID 133241169
(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 100547414
3-(3-chloro-4-methoxyphenyl)-2-(3-methylphenoxy)propanoic acid
CID 133241237

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid (CID 100548020) is (2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid is COc1ccc(C[C@@H](Sc2ccc(C)cc2)C(=O)O)cc1Cl.
What is the InChIKey of (2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
The InChIKey is RXOONYIHHVSHEK-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17ClO3S/c1-11-3-6-13(7-4-11)22-16(17(19)20)10-12-5-8-15(21-2)14(18)9-12/h3-9,16H,10H2,1-2H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid?
(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid has a molecular weight of 336.84 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 100548020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).