3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid

C12H18N2O4S — CID 60989570

IUPAC3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid
SMILESCc1csc(=O)n1CCCC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-9-8-19-12(18)14(9)6-3-4-10(15)13(2)7-5-11(16)17/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyBFBXRUXRUPBBSN-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.93
Rot. Bonds7

About 3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid

3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid (PubChem CID 60989570) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid
PubChem CID60989570
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid
SMILESCc1csc(=O)n1CCCC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H18N2O4S/c1-9-8-19-12(18)14(9)6-3-4-10(15)13(2)7-5-11(16)17/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyBFBXRUXRUPBBSN-UHFFFAOYSA-N
XLogP0.93
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid (CID 60989570) is 3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid is Cc1csc(=O)n1CCCC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid?
The InChIKey is BFBXRUXRUPBBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9-8-19-12(18)14(9)6-3-4-10(15)13(2)7-5-11(16)17/h8H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid?
3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 60989570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).