2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid

C13H21N3O3S — CID 43468665

IUPAC2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1csc(CC(=O)N(C)C)n1)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-8(2)12(13(18)19)14-6-9-7-20-10(15-9)5-11(17)16(3)4/h7-8,12,14H,5-6H2,1-4H3,(H,18,19)
InChIKeyFBVXIFIRFJMMBV-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.97
Rot. Bonds7

About 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid

2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid (PubChem CID 43468665) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid
PubChem CID43468665
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1csc(CC(=O)N(C)C)n1)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-8(2)12(13(18)19)14-6-9-7-20-10(15-9)5-11(17)16(3)4/h7-8,12,14H,5-6H2,1-4H3,(H,18,19)
InChIKeyFBVXIFIRFJMMBV-UHFFFAOYSA-N
XLogP0.97
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 28819853
2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-methylbutanoic acid
CID 105353977
(2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid
CID 120511103
2-[4-(iodomethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide
CID 64787196
(2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid
CID 120510644
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N,N-dimethylacetamide
CID 82112319
2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 18759069
2-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide
CID 43249455
2-[1-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]azetidin-3-yl]acetic acid
CID 64616893
ethyl 3-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl-methylamino]propanoate
CID 62011847
2-[[9-[[(1-carboxy-2-methylpropyl)amino]methyl]-1,10-phenanthrolin-2-yl]methylamino]-3-methylbutanoic acid
CID 15870324
N,N-dimethyl-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 84599482

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid (CID 43468665) is 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid is CC(C)C(NCc1csc(CC(=O)N(C)C)n1)C(=O)O.
What is the InChIKey of 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is FBVXIFIRFJMMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-8(2)12(13(18)19)14-6-9-7-20-10(15-9)5-11(17)16(3)4/h7-8,12,14H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid?
2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 299.40 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43468665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).