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

C11H16N2O3S — CID 63281155

IUPAC3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid
SMILESCc1ncsc1CNC(=O)CC(C)CC(=O)O
InChIInChI=1S/C11H16N2O3S/c1-7(4-11(15)16)3-10(14)12-5-9-8(2)13-6-17-9/h6-7H,3-5H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyLPDCMLUNEQPGSV-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.57
Rot. Bonds6

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

3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid (PubChem CID 63281155) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid
PubChem CID63281155
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid
SMILESCc1ncsc1CNC(=O)CC(C)CC(=O)O
InChIInChI=1S/C11H16N2O3S/c1-7(4-11(15)16)3-10(14)12-5-9-8(2)13-6-17-9/h6-7H,3-5H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyLPDCMLUNEQPGSV-UHFFFAOYSA-N
XLogP1.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 18071894
6-[(4-Methyl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 18072622
(2S,3S)-3-methyl-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 28161992
3-Methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid
CID 55155604
(2S)-4-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
CID 55171111
1-[(4-Methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 55171883
2,2-Diethyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid
CID 55172834
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-piperidin-4-ylacetamide
CID 55173225
3,3-Dimethyl-5-oxo-5-(1,3-thiazol-4-ylmethylamino)pentanoic acid
CID 55220641
3-[(4-Methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 55236956
2-[Methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 55260754
3,3-Dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid
CID 55260755

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid (CID 63281155) is 3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid is Cc1ncsc1CNC(=O)CC(C)CC(=O)O.
What is the InChIKey of 3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid?
The InChIKey is LPDCMLUNEQPGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7(4-11(15)16)3-10(14)12-5-9-8(2)13-6-17-9/h6-7H,3-5H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid?
3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 63281155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).