4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid

C13H21N3O3S — CID 63241082

IUPAC4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)NCCc1nccs1
InChIInChI=1S/C13H21N3O3S/c1-10(2)16(8-3-4-12(17)18)13(19)15-6-5-11-14-7-9-20-11/h7,9-10H,3-6,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyRYPYDOATWSQDHF-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.97
Rot. Bonds8

About 4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid

4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid (PubChem CID 63241082) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid
PubChem CID63241082
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)NCCc1nccs1
InChIInChI=1S/C13H21N3O3S/c1-10(2)16(8-3-4-12(17)18)13(19)15-6-5-11-14-7-9-20-11/h7,9-10H,3-6,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyRYPYDOATWSQDHF-UHFFFAOYSA-N
XLogP1.97
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

beta-(2-Thiazolyl)-DL-alanine
CID 4684973
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1,3-thiazol-2-yl)propanoic acid
CID 11184857
2-{[(Tert-butoxy)carbonyl]amino}-3-(1,3-thiazol-2-yl)propanoic acid
CID 21962691
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1,3-thiazol-2-yl)propanoic acid
CID 54593379
3-([(Tert-butoxy)carbonyl]amino)-3-(1,3-thiazol-2-YL)propanoic acid
CID 104077556
(2S)-2-amino-3-(1,3-thiazol-2-yl)propanoic acid
CID 7017952
(3S,4S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121999349
(3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003068
(3S,4S)-1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122009853
(3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014744
4-[[2,2,2-Trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]butanoic acid
CID 122094308
4-Methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid
CID 122094309

Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid (CID 63241082) is 4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)NCCc1nccs1.
What is the InChIKey of 4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid?
The InChIKey is RYPYDOATWSQDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-10(2)16(8-3-4-12(17)18)13(19)15-6-5-11-14-7-9-20-11/h7,9-10H,3-6,8H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid?
4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid has a molecular weight of 299.40 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 63241082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).