3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid

C17H19N3O5S — CID 122011600

IUPAC3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
SMILESCOC(=O)c1csc(-c2cccc(CNC(=O)N(C)CCC(=O)O)c2)n1
InChIInChI=1S/C17H19N3O5S/c1-20(7-6-14(21)22)17(24)18-9-11-4-3-5-12(8-11)15-19-13(10-26-15)16(23)25-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,24)(H,21,22)
InChIKeyHYFCZIGPRLYGQJ-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.21
Rot. Bonds7

About 3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid

3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid (PubChem CID 122011600) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
PubChem CID122011600
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
SMILESCOC(=O)c1csc(-c2cccc(CNC(=O)N(C)CCC(=O)O)c2)n1
InChIInChI=1S/C17H19N3O5S/c1-20(7-6-14(21)22)17(24)18-9-11-4-3-5-12(8-11)15-19-13(10-26-15)16(23)25-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,24)(H,21,22)
InChIKeyHYFCZIGPRLYGQJ-UHFFFAOYSA-N
XLogP2.21
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]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-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122000215
methyl 2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 169498475
3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119362647
3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266
ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate
CID 52904897
3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207587
methyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate
CID 166333497
methyl 2-(3-propoxyphenyl)-1,3-thiazole-4-carboxylate
CID 113306348
methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate
CID 55386593
3-[butyl(methyl)amino]-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide
CID 108738584
3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid
CID 122014671
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid
CID 119362392

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid (CID 122011600) is 3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid is COC(=O)c1csc(-c2cccc(CNC(=O)N(C)CCC(=O)O)c2)n1.
What is the InChIKey of 3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid?
The InChIKey is HYFCZIGPRLYGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-20(7-6-14(21)22)17(24)18-9-11-4-3-5-12(8-11)15-19-13(10-26-15)16(23)25-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,24)(H,21,22).
What are the key properties of 3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid?
3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid has a molecular weight of 377.42 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122011600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).