methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate

C16H24O3S — CID 100933052

IUPACmethyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate
SMILESCOC(=O)[C@@H](C(O)C(C)(C)C)[C@H](C)Sc1ccccc1
InChIInChI=1S/C16H24O3S/c1-11(20-12-9-7-6-8-10-12)13(15(18)19-5)14(17)16(2,3)4/h6-11,13-14,17H,1-5H3/t11-,13+,14?/m0/s1
InChIKeyZBVPVTHKOLIDTQ-MKDGSZCOSA-N
MW296.43 g/mol
LogP3.36
Rot. Bonds5

About methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate

methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate (PubChem CID 100933052) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate
PubChem CID100933052
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Namemethyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate
SMILESCOC(=O)[C@@H](C(O)C(C)(C)C)[C@H](C)Sc1ccccc1
InChIInChI=1S/C16H24O3S/c1-11(20-12-9-7-6-8-10-12)13(15(18)19-5)14(17)16(2,3)4/h6-11,13-14,17H,1-5H3/t11-,13+,14?/m0/s1
InChIKeyZBVPVTHKOLIDTQ-MKDGSZCOSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177
methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate
CID 100933049
(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
(2S)-N-tert-butyl-2-phenylsulfanylpropanamide
CID 875313
methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate
CID 84820303
methyl 2-phenylsulfanylhexanoate
CID 12957041
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
3-hydroxy-4-phenylsulfanylpentanoic acid
CID 142656937
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate
CID 100933056
methyl (2R)-2-[4-(2-phenylsulfanylpropan-2-yl)phenyl]propanoate
CID 142761850

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate?
The IUPAC name of methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate (CID 100933052) is methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate.
What is the SMILES notation for methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate?
The canonical SMILES for methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate is COC(=O)[C@@H](C(O)C(C)(C)C)[C@H](C)Sc1ccccc1.
What is the InChIKey of methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate?
The InChIKey is ZBVPVTHKOLIDTQ-MKDGSZCOSA-N. The full InChI is InChI=1S/C16H24O3S/c1-11(20-12-9-7-6-8-10-12)13(15(18)19-5)14(17)16(2,3)4/h6-11,13-14,17H,1-5H3/t11-,13+,14?/m0/s1.
What are the key properties of methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate?
methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate has a molecular weight of 296.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-hydroxy-4,4-dimethyl-2-[(1S)-1-phenylsulfanylethyl]pentanoate is sourced from PubChem (CID 100933052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).