methyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate

C12H18N2O5S — CID 43407185

IUPACmethyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate
SMILESCOC(=O)C(CO)NC(=O)CCCn1c(C)csc1=O
InChIInChI=1S/C12H18N2O5S/c1-8-7-20-12(18)14(8)5-3-4-10(16)13-9(6-15)11(17)19-2/h7,9,15H,3-6H2,1-2H3,(H,13,16)
InChIKeyLBLHSRMWKUJQRE-UHFFFAOYSA-N
MW302.35 g/mol
LogP-0.35
Rot. Bonds7

About methyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate

methyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate (PubChem CID 43407185) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate
PubChem CID43407185
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Namemethyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate
SMILESCOC(=O)C(CO)NC(=O)CCCn1c(C)csc1=O
InChIInChI=1S/C12H18N2O5S/c1-8-7-20-12(18)14(8)5-3-4-10(16)13-9(6-15)11(17)19-2/h7,9,15H,3-6H2,1-2H3,(H,13,16)
InChIKeyLBLHSRMWKUJQRE-UHFFFAOYSA-N
XLogP-0.35
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate (CID 43407185) is methyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate is COC(=O)C(CO)NC(=O)CCCn1c(C)csc1=O.
What is the InChIKey of methyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate?
The InChIKey is LBLHSRMWKUJQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-8-7-20-12(18)14(8)5-3-4-10(16)13-9(6-15)11(17)19-2/h7,9,15H,3-6H2,1-2H3,(H,13,16).
What are the key properties of methyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate?
methyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate has a molecular weight of 302.35 g/mol, XLogP of -0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate is sourced from PubChem (CID 43407185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).