methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate

C11H14O4 — CID 90018572

IUPACmethyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
SMILESCOC(=O)[C@@H](O)[C@H](O)c1ccccc1C
InChIInChI=1S/C11H14O4/c1-7-5-3-4-6-8(7)9(12)10(13)11(14)15-2/h3-6,9-10,12-13H,1-2H3/t9-,10+/m1/s1
InChIKeyRVPRPDNJVHSZMP-ZJUUUORDSA-N
MW210.23 g/mol
LogP0.56
Rot. Bonds3

About methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate

methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate (PubChem CID 90018572) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
PubChem CID90018572
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
SMILESCOC(=O)[C@@H](O)[C@H](O)c1ccccc1C
InChIInChI=1S/C11H14O4/c1-7-5-3-4-6-8(7)9(12)10(13)11(14)15-2/h3-6,9-10,12-13H,1-2H3/t9-,10+/m1/s1
InChIKeyRVPRPDNJVHSZMP-ZJUUUORDSA-N
XLogP0.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
CID 150198821
methyl 3-(5-amino-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863792
methyl 3-(3-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863620
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
methyl 3-(2-benzoylphenyl)-2,3-dihydroxypropanoate
CID 171865066
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
methyl 3-(2,3-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863644
methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate
CID 171864006
methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate
CID 143317164
methyl 3-(5-aminonaphthalen-1-yl)-2,3-dihydroxypropanoate
CID 171864828
2-[2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenoxy]acetic acid
CID 171864656

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate?
The IUPAC name of methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate (CID 90018572) is methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate.
What is the SMILES notation for methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate?
The canonical SMILES for methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate is COC(=O)[C@@H](O)[C@H](O)c1ccccc1C.
What is the InChIKey of methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate?
The InChIKey is RVPRPDNJVHSZMP-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H14O4/c1-7-5-3-4-6-8(7)9(12)10(13)11(14)15-2/h3-6,9-10,12-13H,1-2H3/t9-,10+/m1/s1.
What are the key properties of methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate?
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate has a molecular weight of 210.23 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 90018572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).