3-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid

C11H16N2O3S — CID 55155604

IUPAC3-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid
SMILESCc1ncc(CNC(=O)CC(C)CC(=O)O)s1
InChIInChI=1S/C11H16N2O3S/c1-7(4-11(15)16)3-10(14)13-6-9-5-12-8(2)17-9/h5,7H,3-4,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUONJNECHEQKOAH-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.57
Rot. Bonds6

About 3-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid

3-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid (PubChem CID 55155604) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid
PubChem CID55155604
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid
SMILESCc1ncc(CNC(=O)CC(C)CC(=O)O)s1
InChIInChI=1S/C11H16N2O3S/c1-7(4-11(15)16)3-10(14)13-6-9-5-12-8(2)17-9/h5,7H,3-4,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUONJNECHEQKOAH-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

5-(1,3-Thiazole-5-carbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 112737686
4-Methyl-2-[[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]methyl]pentanoic acid
CID 122128037
(2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid
CID 70076569
(2R)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid
CID 70077525
(2R)-2-ethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]hexanamide
CID 39855017
(2S)-2-ethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]hexanamide
CID 39855018
6-[Methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid
CID 54875978
2-[Methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54875988
5-[Methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid
CID 54876002
N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-piperidin-4-ylacetamide
CID 54910589
3,3-Dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid
CID 55157306
3-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 55237341

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid (CID 55155604) is 3-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid is Cc1ncc(CNC(=O)CC(C)CC(=O)O)s1.
What is the InChIKey of 3-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid?
The InChIKey is UONJNECHEQKOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7(4-11(15)16)3-10(14)13-6-9-5-12-8(2)17-9/h5,7H,3-4,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid?
3-methyl-5-[(2-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-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 55155604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).