4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid

C10H14N2O3S — CID 60949394

IUPAC4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid
SMILESCc1ncc(CN(C)C(=O)CCC(=O)O)s1
InChIInChI=1S/C10H14N2O3S/c1-7-11-5-8(16-7)6-12(2)9(13)3-4-10(14)15/h5H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyNJDIOKKOFRPZBQ-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.27
Rot. Bonds5

About 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid

4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid (PubChem CID 60949394) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid
PubChem CID60949394
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid
SMILESCc1ncc(CN(C)C(=O)CCC(=O)O)s1
InChIInChI=1S/C10H14N2O3S/c1-7-11-5-8(16-7)6-12(2)9(13)3-4-10(14)15/h5H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyNJDIOKKOFRPZBQ-UHFFFAOYSA-N
XLogP1.27
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid (CID 60949394) is 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid is Cc1ncc(CN(C)C(=O)CCC(=O)O)s1.
What is the InChIKey of 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is NJDIOKKOFRPZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-7-11-5-8(16-7)6-12(2)9(13)3-4-10(14)15/h5H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid?
4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 60949394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).