3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid

C17H20N2O3S — CID 119207680

IUPAC3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid
SMILESCc1csc(-c2cccc(C(=O)N(CCC(=O)O)C(C)C)c2)n1
InChIInChI=1S/C17H20N2O3S/c1-11(2)19(8-7-15(20)21)17(22)14-6-4-5-13(9-14)16-18-12(3)10-23-16/h4-6,9-11H,7-8H2,1-3H3,(H,20,21)
InChIKeyYQKBKOWSTFPSEY-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.44
Rot. Bonds6

About 3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid

3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid (PubChem CID 119207680) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid
PubChem CID119207680
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid
SMILESCc1csc(-c2cccc(C(=O)N(CCC(=O)O)C(C)C)c2)n1
InChIInChI=1S/C17H20N2O3S/c1-11(2)19(8-7-15(20)21)17(22)14-6-4-5-13(9-14)16-18-12(3)10-23-16/h4-6,9-11H,7-8H2,1-3H3,(H,20,21)
InChIKeyYQKBKOWSTFPSEY-UHFFFAOYSA-N
XLogP3.44
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207587
2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propylamino]acetic acid
CID 86779617
N,N-bis(2-cyanoethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 166211949
N-[2-(methylamino)propyl]-3-(4-methyl-1,3-thiazol-2-yl)benzamide;dihydrochloride
CID 120828174
3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid
CID 119170390
4-methoxy-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid
CID 120702327
3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
CID 119206740
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide;dihydrochloride
CID 119606777
3-[propan-2-yl-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119207601
3-[propan-2-yl-[3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid
CID 119207158
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 110629576
3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
CID 119207059

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid (CID 119207680) is 3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid is Cc1csc(-c2cccc(C(=O)N(CCC(=O)O)C(C)C)c2)n1.
What is the InChIKey of 3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is YQKBKOWSTFPSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11(2)19(8-7-15(20)21)17(22)14-6-4-5-13(9-14)16-18-12(3)10-23-16/h4-6,9-11H,7-8H2,1-3H3,(H,20,21).
What are the key properties of 3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid?
3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 332.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).