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

C14H15ClN2O2S — CID 95507480

IUPAC3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
SMILESCc1csc(N(CCC(=O)O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H15ClN2O2S/c1-10-9-20-14(16-10)17(7-6-13(18)19)8-11-2-4-12(15)5-3-11/h2-5,9H,6-8H2,1H3,(H,18,19)
InChIKeyHJTAUOIIZSOLQF-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.59
Rot. Bonds6

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

3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid (PubChem CID 95507480) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
PubChem CID95507480
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
SMILESCc1csc(N(CCC(=O)O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H15ClN2O2S/c1-10-9-20-14(16-10)17(7-6-13(18)19)8-11-2-4-12(15)5-3-11/h2-5,9H,6-8H2,1H3,(H,18,19)
InChIKeyHJTAUOIIZSOLQF-UHFFFAOYSA-N
XLogP3.59
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 82309766
3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309812
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711
3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
CID 82309727
N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine
CID 80674189
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid
CID 11524783
3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82310414
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 95507492
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid
CID 23852033
3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
CID 95507541
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82309726
3-[[4-[[2-(4-chlorophenyl)ethyl-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775821

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid (CID 95507480) is 3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid is Cc1csc(N(CCC(=O)O)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid?
The InChIKey is HJTAUOIIZSOLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-10-9-20-14(16-10)17(7-6-13(18)19)8-11-2-4-12(15)5-3-11/h2-5,9H,6-8H2,1H3,(H,18,19).
What are the key properties of 3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid?
3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid has a molecular weight of 310.81 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 95507480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).