2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid

C9H13N3O3S — CID 115428250

IUPAC2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid
SMILESCC(C)(CNC(=O)Nc1nccs1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-9(2,6(13)14)5-11-7(15)12-8-10-3-4-16-8/h3-4H,5H2,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyIPERSDVERLFHSO-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.38
Rot. Bonds4

About 2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid

2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid (PubChem CID 115428250) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid
PubChem CID115428250
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid
SMILESCC(C)(CNC(=O)Nc1nccs1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-9(2,6(13)14)5-11-7(15)12-8-10-3-4-16-8/h3-4H,5H2,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyIPERSDVERLFHSO-UHFFFAOYSA-N
XLogP1.38
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-Propyl-3-(1,3-thiazol-2-yl)urea
CID 2130249
2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide
CID 2834959
3-((1,3-Thiazol-2-yl)amino)propanoic acid
CID 10559109
2-[(1,3-Thiazol-2-yl)carbamoyl]acetic acid
CID 12655699
Methyl 2-(thiazol-2-ylcarbamoyl)acetate
CID 28637902
1-(1,3-Thiazol-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709248
3,3,3-Trifluoro-2-methyl-2-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid
CID 79799053
2,2-Difluoro-3-(1,3-thiazol-2-ylamino)propanoic acid
CID 130600679
3-[2,2,2-trifluoro-N-(1,3-thiazol-2-yl)acetamido]propanoic acid
CID 165911358
3-acetamido-N-(1,3-thiazol-2-yl)propanamide
CID 2552425
2-Amino-3-(2-carboxyethyl)-1,3-thiazol-3-ium chloride
CID 24182272
Tert-butyl 2-(1,3-thiazol-2-ylcarbamoylamino)acetate
CID 72114055

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid (CID 115428250) is 2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid is CC(C)(CNC(=O)Nc1nccs1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid?
The InChIKey is IPERSDVERLFHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-9(2,6(13)14)5-11-7(15)12-8-10-3-4-16-8/h3-4H,5H2,1-2H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid?
2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid has a molecular weight of 243.29 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 115428250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).