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

C14H22N2O4S — CID 62041582

IUPAC4-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C14H22N2O4S/c1-10-9-21-13(20)16(10)8-4-5-11(17)15-14(2,3)7-6-12(18)19/h9H,4-8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyVQDKBVWQUMGLHU-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.76
Rot. Bonds8

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

4-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid (PubChem CID 62041582) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid
PubChem CID62041582
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name4-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid
SMILESCc1csc(=O)n1CCCC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C14H22N2O4S/c1-10-9-21-13(20)16(10)8-4-5-11(17)15-14(2,3)7-6-12(18)19/h9H,4-8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyVQDKBVWQUMGLHU-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 4-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid (CID 62041582) is 4-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid is Cc1csc(=O)n1CCCC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid?
The InChIKey is VQDKBVWQUMGLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10-9-21-13(20)16(10)8-4-5-11(17)15-14(2,3)7-6-12(18)19/h9H,4-8H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 4-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid?
4-methyl-4-[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 4-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]pentanoic acid is sourced from PubChem (CID 62041582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).