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

C12H18N2O4S — CID 43356490

IUPAC3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)Cn1c(C)csc1=O)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-4-7(2)10(11(16)17)13-9(15)5-14-8(3)6-19-12(14)18/h6-7,10H,4-5H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyRPTWVHZHEGZNTD-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.83
Rot. Bonds6

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

3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid (PubChem CID 43356490) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid
PubChem CID43356490
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)Cn1c(C)csc1=O)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-4-7(2)10(11(16)17)13-9(15)5-14-8(3)6-19-12(14)18/h6-7,10H,4-5H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyRPTWVHZHEGZNTD-UHFFFAOYSA-N
XLogP0.83
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid (CID 43356490) is 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid is CCC(C)C(NC(=O)Cn1c(C)csc1=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid?
The InChIKey is RPTWVHZHEGZNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-4-7(2)10(11(16)17)13-9(15)5-14-8(3)6-19-12(14)18/h6-7,10H,4-5H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid?
3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 43356490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).