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

C17H22N2O2S — CID 95507541

IUPAC3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
SMILESCC(C)(C)c1ccc(CN(CCC(=O)O)c2nccs2)cc1
InChIInChI=1S/C17H22N2O2S/c1-17(2,3)14-6-4-13(5-7-14)12-19(10-8-15(20)21)16-18-9-11-22-16/h4-7,9,11H,8,10,12H2,1-3H3,(H,20,21)
InChIKeyPOOKIECSLBCYRP-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.92
Rot. Bonds6

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

3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid (PubChem CID 95507541) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
PubChem CID95507541
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
SMILESCC(C)(C)c1ccc(CN(CCC(=O)O)c2nccs2)cc1
InChIInChI=1S/C17H22N2O2S/c1-17(2,3)14-6-4-13(5-7-14)12-19(10-8-15(20)21)16-18-9-11-22-16/h4-7,9,11H,8,10,12H2,1-3H3,(H,20,21)
InChIKeyPOOKIECSLBCYRP-UHFFFAOYSA-N
XLogP3.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
CID 82309727
3-[2-methylpropyl(1,3-thiazol-2-yl)amino]propanoic acid
CID 82310239
3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid
CID 82310408
3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid
CID 95508415
3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 95507480
3-(4-tert-butylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 19221204
2-[(4-tert-butylphenyl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide
CID 18134032
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82309726
2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-yl)amino]acetic acid
CID 107424767
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 95507492
4-[propan-2-yl(1,3-thiazol-2-yl)amino]butanoic acid
CID 60828365
3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319128

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid (CID 95507541) is 3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid is CC(C)(C)c1ccc(CN(CCC(=O)O)c2nccs2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid?
The InChIKey is POOKIECSLBCYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-17(2,3)14-6-4-13(5-7-14)12-19(10-8-15(20)21)16-18-9-11-22-16/h4-7,9,11H,8,10,12H2,1-3H3,(H,20,21).
What are the key properties of 3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid?
3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid has a molecular weight of 318.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 95507541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).