2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid

C17H21NO2S — CID 61002200

IUPAC2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid
SMILESCC(C)c1ccc(C(C)(NCc2cccs2)C(=O)O)cc1
InChIInChI=1S/C17H21NO2S/c1-12(2)13-6-8-14(9-7-13)17(3,16(19)20)18-11-15-5-4-10-21-15/h4-10,12,18H,11H2,1-3H3,(H,19,20)
InChIKeyPYAIOGQMLJSEDS-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.96
Rot. Bonds6

About 2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid

2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid (PubChem CID 61002200) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid
PubChem CID61002200
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid
SMILESCC(C)c1ccc(C(C)(NCc2cccs2)C(=O)O)cc1
InChIInChI=1S/C17H21NO2S/c1-12(2)13-6-8-14(9-7-13)17(3,16(19)20)18-11-15-5-4-10-21-15/h4-10,12,18H,11H2,1-3H3,(H,19,20)
InChIKeyPYAIOGQMLJSEDS-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001696
methyl 2-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 54895016
2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001579
2-(1,3-thiazol-2-yl)-2-(thiophen-2-ylmethylamino)propanoic acid
CID 64991037
2-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 43093716
2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid
CID 61001317
2-(3,4-difluorophenyl)-2-(thiophen-2-ylmethylamino)propanamide
CID 60991456
methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62488456
2-ethyl-2-(thiophen-2-ylmethylamino)hexanoic acid
CID 63944724
N,N,2-trimethyl-2-(thiophen-2-ylmethylamino)propanamide
CID 115618443
methyl 2-(3-bromo-4-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate
CID 62913533
2-(3-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanamide
CID 54889525

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid?
The IUPAC name of 2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid (CID 61002200) is 2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid?
The canonical SMILES for 2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid is CC(C)c1ccc(C(C)(NCc2cccs2)C(=O)O)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid?
The InChIKey is PYAIOGQMLJSEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12(2)13-6-8-14(9-7-13)17(3,16(19)20)18-11-15-5-4-10-21-15/h4-10,12,18H,11H2,1-3H3,(H,19,20).
What are the key properties of 2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid?
2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid has a molecular weight of 303.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 61002200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).