3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid

C15H17N3O3S — CID 59997635

IUPAC3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid
SMILES[2H]c1csc(N(C)Cc2ccc(C(=O)NCCC(=O)O)cc2)n1
InChIInChI=1S/C15H17N3O3S/c1-18(15-17-8-9-22-15)10-11-2-4-12(5-3-11)14(21)16-7-6-13(19)20/h2-5,8-9H,6-7,10H2,1H3,(H,16,21)(H,19,20)/i8D
InChIKeyDCEJDAMUDDLURD-BNEYPBHNSA-N
MW320.39 g/mol
LogP1.98
Rot. Bonds7

About 3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 59997635) has the molecular formula C15H17N3O3S and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID59997635
Molecular FormulaC15H17N3O3S
Molecular Weight320.39 g/mol
Exact Mass320.11
IUPAC Name3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid
SMILES[2H]c1csc(N(C)Cc2ccc(C(=O)NCCC(=O)O)cc2)n1
InChIInChI=1S/C15H17N3O3S/c1-18(15-17-8-9-22-15)10-11-2-4-12(5-3-11)14(21)16-7-6-13(19)20/h2-5,8-9H,6-7,10H2,1H3,(H,16,21)(H,19,20)/i8D
InChIKeyDCEJDAMUDDLURD-BNEYPBHNSA-N
XLogP1.98
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid
CID 59032279
3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775846
3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20770309
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid
CID 23792570
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711
3-[[4-[[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23829153
4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide
CID 56790596
3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid
CID 28760119
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid
CID 59125594
3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142846087

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid (CID 59997635) is 3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid is [2H]c1csc(N(C)Cc2ccc(C(=O)NCCC(=O)O)cc2)n1.
What is the InChIKey of 3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is DCEJDAMUDDLURD-BNEYPBHNSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-18(15-17-8-9-22-15)10-11-2-4-12(5-3-11)14(21)16-7-6-13(19)20/h2-5,8-9H,6-7,10H2,1H3,(H,16,21)(H,19,20)/i8D.
What are the key properties of 3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59997635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).