3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid

C9H11NO4S — CID 103973317

IUPAC3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1csc(C)n1)C(=O)O
InChIInChI=1S/C9H11NO4S/c1-5-10-6(4-15-5)3-7(8(11)12)9(13)14-2/h4,7H,3H2,1-2H3,(H,11,12)
InChIKeyIMBRRPHBAZNXOA-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.87
Rot. Bonds4

About 3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid

3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid (PubChem CID 103973317) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid
PubChem CID103973317
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1csc(C)n1)C(=O)O
InChIInChI=1S/C9H11NO4S/c1-5-10-6(4-15-5)3-7(8(11)12)9(13)14-2/h4,7H,3H2,1-2H3,(H,11,12)
InChIKeyIMBRRPHBAZNXOA-UHFFFAOYSA-N
XLogP0.87
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 60716850
3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 103243312
4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid
CID 67209286
(2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid
CID 63307024
2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 79421180
2-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620150
(2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 51052302
(2R)-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 28819853
3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-amine
CID 116718491
2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propanoic acid
CID 106035939
1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine
CID 62798804
(2S)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine
CID 94607240

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid?
The IUPAC name of 3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid (CID 103973317) is 3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid is COC(=O)C(Cc1csc(C)n1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid?
The InChIKey is IMBRRPHBAZNXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-5-10-6(4-15-5)3-7(8(11)12)9(13)14-2/h4,7H,3H2,1-2H3,(H,11,12).
What are the key properties of 3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid?
3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 103973317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).