2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid

C13H19N3O4S — CID 119346160

IUPAC2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)Cc1csc(NC(=O)C(C)(C)C)n1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)11(20)15-12-14-8(7-21-12)5-9(17)16(4)6-10(18)19/h7H,5-6H2,1-4H3,(H,18,19)(H,14,15,20)
InChIKeyNNBDNTRYNRNGPZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.21
Rot. Bonds5

About 2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid

2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid (PubChem CID 119346160) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid
PubChem CID119346160
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)Cc1csc(NC(=O)C(C)(C)C)n1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)11(20)15-12-14-8(7-21-12)5-9(17)16(4)6-10(18)19/h7H,5-6H2,1-4H3,(H,18,19)(H,14,15,20)
InChIKeyNNBDNTRYNRNGPZ-UHFFFAOYSA-N
XLogP1.21
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]acetic acid
CID 43356197
3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 119350986
2,2-dimethyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]propanamide
CID 41227592
N-[4-[2-(cyclopentylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 18568227
2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16785815
2-[[2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid
CID 82547915
2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 83023966
N-[4-[2-[(2-amino-2-ethylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 119641765
2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid
CID 119137122
2,2-dimethyl-N-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazol-2-yl]propanamide
CID 41227867
N-[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide;dihydrochloride
CID 119374849
2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 115909600

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid (CID 119346160) is 2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)Cc1csc(NC(=O)C(C)(C)C)n1.
What is the InChIKey of 2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid?
The InChIKey is NNBDNTRYNRNGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2,3)11(20)15-12-14-8(7-21-12)5-9(17)16(4)6-10(18)19/h7H,5-6H2,1-4H3,(H,18,19)(H,14,15,20).
What are the key properties of 2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid?
2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid has a molecular weight of 313.38 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid is sourced from PubChem (CID 119346160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).