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

C14H22N2O4S — CID 43618990

IUPAC2-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid
SMILESCCCC(C)(NC(=O)CCCn1c(C)csc1=O)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-7-14(3,12(18)19)15-11(17)6-5-8-16-10(2)9-21-13(16)20/h9H,4-8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyRREYAOXIRJONIC-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.76
Rot. Bonds8

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

2-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid (PubChem CID 43618990) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid
PubChem CID43618990
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid
SMILESCCCC(C)(NC(=O)CCCn1c(C)csc1=O)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-7-14(3,12(18)19)15-11(17)6-5-8-16-10(2)9-21-13(16)20/h9H,4-8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyRREYAOXIRJONIC-UHFFFAOYSA-N
XLogP1.76
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid?
The IUPAC name of 2-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid (CID 43618990) is 2-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid is CCCC(C)(NC(=O)CCCn1c(C)csc1=O)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid?
The InChIKey is RREYAOXIRJONIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-7-14(3,12(18)19)15-11(17)6-5-8-16-10(2)9-21-13(16)20/h9H,4-8H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid?
2-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid is sourced from PubChem (CID 43618990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).