methyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate

C12H18N2O4S — CID 54943494

IUPACmethyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)Cn1c(C)csc1=O
InChIInChI=1S/C12H18N2O4S/c1-9-8-19-12(17)14(9)7-10(15)13(2)6-4-5-11(16)18-3/h8H,4-7H2,1-3H3
InChIKeyTUSUHLZKWBVRNM-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.63
Rot. Bonds6

About methyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate

methyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate (PubChem CID 54943494) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate
PubChem CID54943494
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)Cn1c(C)csc1=O
InChIInChI=1S/C12H18N2O4S/c1-9-8-19-12(17)14(9)7-10(15)13(2)6-4-5-11(16)18-3/h8H,4-7H2,1-3H3
InChIKeyTUSUHLZKWBVRNM-UHFFFAOYSA-N
XLogP0.63
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate (CID 54943494) is methyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate is COC(=O)CCCN(C)C(=O)Cn1c(C)csc1=O.
What is the InChIKey of methyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate?
The InChIKey is TUSUHLZKWBVRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9-8-19-12(17)14(9)7-10(15)13(2)6-4-5-11(16)18-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate?
methyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate has a molecular weight of 286.35 g/mol, XLogP of 0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]butanoate is sourced from PubChem (CID 54943494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).