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

C14H22N2O4S — CID 43467593

IUPAC3,3-dimethyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-9-8-21-13(20)16(9)7-5-6-10(17)15-11(12(18)19)14(2,3)4/h8,11H,5-7H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyDWNSHJDIKUBSGW-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.61
Rot. Bonds6

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

3,3-dimethyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid (PubChem CID 43467593) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3,3-dimethyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
PubChem CID43467593
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3,3-dimethyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-9-8-21-13(20)16(9)7-5-6-10(17)15-11(12(18)19)14(2,3)4/h8,11H,5-7H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyDWNSHJDIKUBSGW-UHFFFAOYSA-N
XLogP1.61
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid (CID 43467593) is 3,3-dimethyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid is Cc1csc(=O)n1CCCC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
The InChIKey is DWNSHJDIKUBSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-9-8-21-13(20)16(9)7-5-6-10(17)15-11(12(18)19)14(2,3)4/h8,11H,5-7H2,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 3,3-dimethyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid?
3,3-dimethyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid is sourced from PubChem (CID 43467593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).