3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid

C18H20N2O5S — CID 119207121

IUPAC3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H20N2O5S/c1-11(2)20(6-5-17(22)23)16(21)8-13-9-26-18(19-13)12-3-4-14-15(7-12)25-10-24-14/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,22,23)
InChIKeyWCKKECZZSKYFAW-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.79
Rot. Bonds7

About 3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid

3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 119207121) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
PubChem CID119207121
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H20N2O5S/c1-11(2)20(6-5-17(22)23)16(21)8-13-9-26-18(19-13)12-3-4-14-15(7-12)25-10-24-14/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,22,23)
InChIKeyWCKKECZZSKYFAW-UHFFFAOYSA-N
XLogP2.79
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic 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

3-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
CID 119206740
3-[[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
CID 119207484
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
3-[propan-2-yl-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119207601
N-(1-aminopropan-2-yl)-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 119584696
2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 122039167
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride
CID 120826548
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119608519
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 75375495
(3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol
CID 97318460
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 96548679
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid (CID 119207121) is 3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is WCKKECZZSKYFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-11(2)20(6-5-17(22)23)16(21)8-13-9-26-18(19-13)12-3-4-14-15(7-12)25-10-24-14/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,22,23).
What are the key properties of 3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 376.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).