3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid

C16H19NO2S — CID 63068841

IUPAC3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid
SMILESCC(c1cccs1)N(C)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C16H19NO2S/c1-12(15-9-6-10-20-15)17(2)14(11-16(18)19)13-7-4-3-5-8-13/h3-10,12,14H,11H2,1-2H3,(H,18,19)
InChIKeyVNEJXOUWGYFVQU-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.96
Rot. Bonds6

About 3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid

3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid (PubChem CID 63068841) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid
PubChem CID63068841
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid
SMILESCC(c1cccs1)N(C)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C16H19NO2S/c1-12(15-9-6-10-20-15)17(2)14(11-16(18)19)13-7-4-3-5-8-13/h3-10,12,14H,11H2,1-2H3,(H,18,19)
InChIKeyVNEJXOUWGYFVQU-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid
CID 63068842
3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid
CID 63068759
N-methyl-1-phenyl-N'-propyl-N-(1-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62430658
4-[methyl(1-thiophen-2-ylethyl)amino]pentanoic acid
CID 62214541
4-[methyl(1-thiophen-2-ylethyl)amino]pentan-2-one
CID 64696669
3-[methyl(1-thiophen-2-ylethyl)amino]-2-phenylpropanoic acid
CID 63068999
2-[carboxymethyl(1-thiophen-2-ylethyl)amino]acetic acid
CID 65065392
2-[methyl-[(1R)-1-phenylethyl]amino]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 51730175
(2R)-2-[benzhydryl-[(1R)-1-thiophen-2-ylethyl]amino]-2-phenylethanol
CID 10409506
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-phenylbutanamide
CID 43006702
(3S)-3-acetamido-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-thiophen-2-ylpropanamide
CID 29418275
1-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropan-2-one
CID 62051873

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid (CID 63068841) is 3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid is CC(c1cccs1)N(C)C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid?
The InChIKey is VNEJXOUWGYFVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-12(15-9-6-10-20-15)17(2)14(11-16(18)19)13-7-4-3-5-8-13/h3-10,12,14H,11H2,1-2H3,(H,18,19).
What are the key properties of 3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid?
3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid has a molecular weight of 289.40 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 63068841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).