3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid

C13H20N2O3S — CID 55260755

IUPAC3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid
SMILESCc1ncsc1CN(C)C(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C13H20N2O3S/c1-9-10(19-8-14-9)7-15(4)11(16)5-13(2,3)6-12(17)18/h8H,5-7H2,1-4H3,(H,17,18)
InChIKeyFSTNJQCBYDJVQY-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.30
Rot. Bonds6

About 3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid

3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid (PubChem CID 55260755) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid
PubChem CID55260755
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid
SMILESCc1ncsc1CN(C)C(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C13H20N2O3S/c1-9-10(19-8-14-9)7-15(4)11(16)5-13(2,3)6-12(17)18/h8H,5-7H2,1-4H3,(H,17,18)
InChIKeyFSTNJQCBYDJVQY-UHFFFAOYSA-N
XLogP2.30
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid (CID 55260755) is 3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid is Cc1ncsc1CN(C)C(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid?
The InChIKey is FSTNJQCBYDJVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9-10(19-8-14-9)7-15(4)11(16)5-13(2,3)6-12(17)18/h8H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid?
3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 55260755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).