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

C21H26O3S — CID 100933056

IUPACmethyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate
SMILESCCCC[C@H](Sc1ccccc1)[C@@H](C(=O)OC)C(O)c1ccccc1
InChIInChI=1S/C21H26O3S/c1-3-4-15-18(25-17-13-9-6-10-14-17)19(21(23)24-2)20(22)16-11-7-5-8-12-16/h5-14,18-20,22H,3-4,15H2,1-2H3/t18-,19+,20?/m0/s1
InChIKeyLYLCYNULVRSVEZ-ABZYKWASSA-N
MW358.50 g/mol
LogP4.86
Rot. Bonds9

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

methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate (PubChem CID 100933056) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate
PubChem CID100933056
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Namemethyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate
SMILESCCCC[C@H](Sc1ccccc1)[C@@H](C(=O)OC)C(O)c1ccccc1
InChIInChI=1S/C21H26O3S/c1-3-4-15-18(25-17-13-9-6-10-14-17)19(21(23)24-2)20(22)16-11-7-5-8-12-16/h5-14,18-20,22H,3-4,15H2,1-2H3/t18-,19+,20?/m0/s1
InChIKeyLYLCYNULVRSVEZ-ABZYKWASSA-N
XLogP4.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylsulfanylhexanoate
CID 101130403
methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate
CID 100933049
methyl 2-phenylsulfanylhexanoate
CID 12957041
(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid
CID 10682384
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate
CID 15605723
methyl 2-phenylheptanoate
CID 143443478
(2S)-N-[(2S)-heptan-2-yl]-2-phenyl-2-phenylsulfanylacetamide
CID 7026339
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
methyl (Z)-2-phenylsulfanylnon-3-enoate
CID 10934775

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate?
The IUPAC name of methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate (CID 100933056) is methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate.
What is the SMILES notation for methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate?
The canonical SMILES for methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate is CCCC[C@H](Sc1ccccc1)[C@@H](C(=O)OC)C(O)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate?
The InChIKey is LYLCYNULVRSVEZ-ABZYKWASSA-N. The full InChI is InChI=1S/C21H26O3S/c1-3-4-15-18(25-17-13-9-6-10-14-17)19(21(23)24-2)20(22)16-11-7-5-8-12-16/h5-14,18-20,22H,3-4,15H2,1-2H3/t18-,19+,20?/m0/s1.
What are the key properties of methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate?
methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate has a molecular weight of 358.50 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate is sourced from PubChem (CID 100933056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).