methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate

C11H14O4 — CID 13435156

IUPACmethyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@@](C)(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C11H14O4/c1-11(14,10(13)15-2)9(12)8-6-4-3-5-7-8/h3-7,9,12,14H,1-2H3/t9-,11-/m0/s1
InChIKeyOZYJYYVYBYNROU-ONGXEEELSA-N
MW210.23 g/mol
LogP0.64
Rot. Bonds3

About methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate

methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate (PubChem CID 13435156) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
PubChem CID13435156
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@@](C)(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C11H14O4/c1-11(14,10(13)15-2)9(12)8-6-4-3-5-7-8/h3-7,9,12,14H,1-2H3/t9-,11-/m0/s1
InChIKeyOZYJYYVYBYNROU-ONGXEEELSA-N
XLogP0.64
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 ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-3-methyl-4-phenylbutan-2-one
CID 15758929
methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate
CID 3841586
methyl 2-ethyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
CID 10561798
(2S)-2,3-dihydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 175112445
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11266852
(1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol
CID 101475003
3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol
CID 85272252
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216
methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate
CID 10707211
3-hydroxy-2-methyl-2-(methylamino)-3-phenylpropanoic acid
CID 555334

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate (CID 13435156) is methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate is COC(=O)[C@@](C)(O)[C@@H](O)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate?
The InChIKey is OZYJYYVYBYNROU-ONGXEEELSA-N. The full InChI is InChI=1S/C11H14O4/c1-11(14,10(13)15-2)9(12)8-6-4-3-5-7-8/h3-7,9,12,14H,1-2H3/t9-,11-/m0/s1.
What are the key properties of methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate?
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate has a molecular weight of 210.23 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 13435156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).