2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid

C17H22N2O2S — CID 166287763

IUPAC2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid
SMILESCc1cccc(C(NCc2nc(C(C)(C)C)cs2)C(=O)O)c1
InChIInChI=1S/C17H22N2O2S/c1-11-6-5-7-12(8-11)15(16(20)21)18-9-14-19-13(10-22-14)17(2,3)4/h5-8,10,15,18H,9H2,1-4H3,(H,20,21)
InChIKeyOESKMLUDRGFYCJ-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.66
Rot. Bonds5

About 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid

2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid (PubChem CID 166287763) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid
PubChem CID166287763
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid
SMILESCc1cccc(C(NCc2nc(C(C)(C)C)cs2)C(=O)O)c1
InChIInChI=1S/C17H22N2O2S/c1-11-6-5-7-12(8-11)15(16(20)21)18-9-14-19-13(10-22-14)17(2,3)4/h5-8,10,15,18H,9H2,1-4H3,(H,20,21)
InChIKeyOESKMLUDRGFYCJ-UHFFFAOYSA-N
XLogP3.66
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 61331627
2-(furan-2-ylmethylamino)-2-(3-methylphenyl)acetic acid
CID 84750176
2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62352736
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol
CID 79828046
N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3-methylphenyl)methyl]propan-2-amine
CID 61333653
2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid
CID 167884017
2-(3-hydroxyphenyl)-2-[(4-methylphenyl)methylamino]acetic acid
CID 84746836
3-amino-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]benzamide
CID 119878887
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-amine
CID 79825784
3-(4-tert-butyl-1,3-thiazol-2-yl)-2-hydroxypropanoic acid
CID 79819859
(1R)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348339

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid?
The IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid (CID 166287763) is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid.
What is the SMILES notation for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid?
The canonical SMILES for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid is Cc1cccc(C(NCc2nc(C(C)(C)C)cs2)C(=O)O)c1.
What is the InChIKey of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid?
The InChIKey is OESKMLUDRGFYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11-6-5-7-12(8-11)15(16(20)21)18-9-14-19-13(10-22-14)17(2,3)4/h5-8,10,15,18H,9H2,1-4H3,(H,20,21).
What are the key properties of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid?
2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid has a molecular weight of 318.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid is sourced from PubChem (CID 166287763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).