3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid

C16H21N3O2S — CID 95507529

IUPAC3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESCc1ccccc1CN(CCC(=O)O)c1nnc(C(C)C)s1
InChIInChI=1S/C16H21N3O2S/c1-11(2)15-17-18-16(22-15)19(9-8-14(20)21)10-13-7-5-4-6-12(13)3/h4-7,11H,8-10H2,1-3H3,(H,20,21)
InChIKeyJXQWLGAYSYTTIU-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.45
Rot. Bonds7

About 3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid

3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid (PubChem CID 95507529) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
PubChem CID95507529
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESCc1ccccc1CN(CCC(=O)O)c1nnc(C(C)C)s1
InChIInChI=1S/C16H21N3O2S/c1-11(2)15-17-18-16(22-15)19(9-8-14(20)21)10-13-7-5-4-6-12(13)3/h4-7,11H,8-10H2,1-3H3,(H,20,21)
InChIKeyJXQWLGAYSYTTIU-UHFFFAOYSA-N
XLogP3.45
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309755
3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 82309766
3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317491
2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309694
3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
CID 61411468
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
CID 82317455
3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317487
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82309726
3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 82327795
3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309753
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid
CID 156849565

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid (CID 95507529) is 3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid is Cc1ccccc1CN(CCC(=O)O)c1nnc(C(C)C)s1.
What is the InChIKey of 3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The InChIKey is JXQWLGAYSYTTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11(2)15-17-18-16(22-15)19(9-8-14(20)21)10-13-7-5-4-6-12(13)3/h4-7,11H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid has a molecular weight of 319.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 95507529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).