3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid

C15H17NO2S — CID 43727634

IUPAC3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCc1cccc(CNC(CC(=O)O)c2cccs2)c1
InChIInChI=1S/C15H17NO2S/c1-11-4-2-5-12(8-11)10-16-13(9-15(17)18)14-6-3-7-19-14/h2-8,13,16H,9-10H2,1H3,(H,17,18)
InChIKeyRLENIEFHKHCLQA-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.36
Rot. Bonds6

About 3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid

3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 43727634) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID43727634
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCc1cccc(CNC(CC(=O)O)c2cccs2)c1
InChIInChI=1S/C15H17NO2S/c1-11-4-2-5-12(8-11)10-16-13(9-15(17)18)14-6-3-7-19-14/h2-8,13,16H,9-10H2,1H3,(H,17,18)
InChIKeyRLENIEFHKHCLQA-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727664
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
3-(carbamoylamino)-N-[(3-methylphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 134003536
methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43787009
3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 79150716
3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43787534
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 66385558
3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 62329407
3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727594
3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 107737763

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid (CID 43727634) is 3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid is Cc1cccc(CNC(CC(=O)O)c2cccs2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is RLENIEFHKHCLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11-4-2-5-12(8-11)10-16-13(9-15(17)18)14-6-3-7-19-14/h2-8,13,16H,9-10H2,1H3,(H,17,18).
What are the key properties of 3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 275.37 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).