2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid

C16H19NO3S — CID 61001696

IUPAC2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid
SMILESCCOc1ccc(C(C)(NCc2cccs2)C(=O)O)cc1
InChIInChI=1S/C16H19NO3S/c1-3-20-13-8-6-12(7-9-13)16(2,15(18)19)17-11-14-5-4-10-21-14/h4-10,17H,3,11H2,1-2H3,(H,18,19)
InChIKeyFKJIWRZDIHFSLN-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.24
Rot. Bonds7

About 2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid

2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid (PubChem CID 61001696) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid
PubChem CID61001696
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid
SMILESCCOc1ccc(C(C)(NCc2cccs2)C(=O)O)cc1
InChIInChI=1S/C16H19NO3S/c1-3-20-13-8-6-12(7-9-13)16(2,15(18)19)17-11-14-5-4-10-21-14/h4-10,17H,3,11H2,1-2H3,(H,18,19)
InChIKeyFKJIWRZDIHFSLN-UHFFFAOYSA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-propan-2-ylphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61002200
methyl 2-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 54895016
2-(1,3-thiazol-2-yl)-2-(thiophen-2-ylmethylamino)propanoic acid
CID 64991037
2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid
CID 61340482
2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001579
2-(4-ethoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 17172905
2-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 43093716
1-(4-ethoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 834212
(2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid
CID 683129
2-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)butanoic acid
CID 61001317
2-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)butanamide
CID 60991740
4-methoxy-2,4-dimethyl-2-(thiophen-2-ylmethylamino)pentan-1-ol
CID 61054800

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid?
The IUPAC name of 2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid (CID 61001696) is 2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid?
The canonical SMILES for 2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid is CCOc1ccc(C(C)(NCc2cccs2)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid?
The InChIKey is FKJIWRZDIHFSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-3-20-13-8-6-12(7-9-13)16(2,15(18)19)17-11-14-5-4-10-21-14/h4-10,17H,3,11H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid?
2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 61001696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).