methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate

C23H22O3S — CID 100933049

IUPACmethyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate
SMILESCOC(=O)[C@H](C(O)c1ccccc1)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O3S/c1-26-23(25)20(21(24)17-11-5-2-6-12-17)22(18-13-7-3-8-14-18)27-19-15-9-4-10-16-19/h2-16,20-22,24H,1H3/t20-,21?,22-/m1/s1
InChIKeyLSKLVVRFEXRLIG-NHXNGRAPSA-N
MW378.49 g/mol
LogP5.04
Rot. Bonds7

About methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate

methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate (PubChem CID 100933049) has the molecular formula C23H22O3S and a molecular weight of 378.49 g/mol. Its IUPAC name is methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate
PubChem CID100933049
Molecular FormulaC23H22O3S
Molecular Weight378.49 g/mol
Exact Mass378.13
IUPAC Namemethyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate
SMILESCOC(=O)[C@H](C(O)c1ccccc1)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22O3S/c1-26-23(25)20(21(24)17-11-5-2-6-12-17)22(18-13-7-3-8-14-18)27-19-15-9-4-10-16-19/h2-16,20-22,24H,1H3/t20-,21?,22-/m1/s1
InChIKeyLSKLVVRFEXRLIG-NHXNGRAPSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate 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

methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177
methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate
CID 100933056
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
(1S,2S)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethanol
CID 101428948
(1R,2S)-3-methoxy-1-phenyl-1-phenylsulfanylpropan-2-ol
CID 46210919
(2S,3R)-2-hydroxy-3-phenyl-3-phenylsulfanylpropanoic acid
CID 11550833
methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate
CID 100933052
(2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid
CID 95989478
methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate
CID 175120502
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate
CID 84820303

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate?
The IUPAC name of methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate (CID 100933049) is methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate.
What is the SMILES notation for methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate?
The canonical SMILES for methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate is COC(=O)[C@H](C(O)c1ccccc1)[C@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate?
The InChIKey is LSKLVVRFEXRLIG-NHXNGRAPSA-N. The full InChI is InChI=1S/C23H22O3S/c1-26-23(25)20(21(24)17-11-5-2-6-12-17)22(18-13-7-3-8-14-18)27-19-15-9-4-10-16-19/h2-16,20-22,24H,1H3/t20-,21?,22-/m1/s1.
What are the key properties of methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate?
methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate has a molecular weight of 378.49 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate is sourced from PubChem (CID 100933049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).