3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid

C13H19N3O4S — CID 119350986

IUPAC3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)Nc1nc(CC(=O)NCCC(=O)O)cs1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)11(20)16-12-15-8(7-21-12)6-9(17)14-5-4-10(18)19/h7H,4-6H2,1-3H3,(H,14,17)(H,18,19)(H,15,16,20)
InChIKeyQNHZTFQLEPTDKO-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.26
Rot. Bonds6

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

3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid (PubChem CID 119350986) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
PubChem CID119350986
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)Nc1nc(CC(=O)NCCC(=O)O)cs1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)11(20)16-12-15-8(7-21-12)6-9(17)14-5-4-10(18)19/h7H,4-6H2,1-3H3,(H,14,17)(H,18,19)(H,15,16,20)
InChIKeyQNHZTFQLEPTDKO-UHFFFAOYSA-N
XLogP1.26
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119177607
N-[4-[2-[(2-amino-2-ethylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 119641765
2-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid
CID 119346160
N-[4-[2-(cyclopentylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 18568227
N-[4-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 41227905
5-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 119235347
2,2-dimethyl-N-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazol-2-yl]propanamide
CID 41227867
N-[4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 18568232
N-[4-[2-(5-amino-2-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 120568826
N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 18568246
2,2-dimethyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]propanamide
CID 41227592
N-[4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 27397465

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid (CID 119350986) is 3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid is CC(C)(C)C(=O)Nc1nc(CC(=O)NCCC(=O)O)cs1.
What is the InChIKey of 3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
The InChIKey is QNHZTFQLEPTDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2,3)11(20)16-12-15-8(7-21-12)6-9(17)14-5-4-10(18)19/h7H,4-6H2,1-3H3,(H,14,17)(H,18,19)(H,15,16,20).
What are the key properties of 3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119350986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).