methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate

C8H11NO4S — CID 171894979

IUPACmethyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1nccs1
InChIInChI=1S/C8H11NO4S/c1-13-6(11)4-5(10)7(12)8-9-2-3-14-8/h2-3,5,7,10,12H,4H2,1H3
InChIKeySAROXNJVPRSJOU-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.10
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate

methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate (PubChem CID 171894979) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate
PubChem CID171894979
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Namemethyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1nccs1
InChIInChI=1S/C8H11NO4S/c1-13-6(11)4-5(10)7(12)8-9-2-3-14-8/h2-3,5,7,10,12H,4H2,1H3
InChIKeySAROXNJVPRSJOU-UHFFFAOYSA-N
XLogP0.10
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,3R)-2-amino-3-hydroxy-3-(1,3-thiazol-2-yl)propanoate
CID 23243531
1-(1,3-thiazol-2-yl)butane-1,2,4-triol
CID 171871689
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate
CID 171894981
methyl 3,4-dihydroxy-4-(2-methoxy-3-pyridinyl)butanoate
CID 171895384
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
methyl 4-(5-amino-2-pyridinyl)-3,4-dihydroxybutanoate
CID 171895049
tert-butyl N-[(1S,2R)-1-hydroxy-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamate
CID 22843594
2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 63613076
2-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 144903789
methyl 2-oxo-2-[1-(1,3-thiazol-2-yl)ethylamino]acetate
CID 112617326
methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
CID 171896646

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate (CID 171894979) is methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate is COC(=O)CC(O)C(O)c1nccs1.
What is the InChIKey of methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate?
The InChIKey is SAROXNJVPRSJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-13-6(11)4-5(10)7(12)8-9-2-3-14-8/h2-3,5,7,10,12H,4H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate?
methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate has a molecular weight of 217.25 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate is sourced from PubChem (CID 171894979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).