2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid

C20H22N2O2S — CID 134131188

IUPAC2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid
SMILESCCc1ccccc1-c1cccc2cc(CNCC(N)C(=O)O)sc12
InChIInChI=1S/C20H22N2O2S/c1-2-13-6-3-4-8-16(13)17-9-5-7-14-10-15(25-19(14)17)11-22-12-18(21)20(23)24/h3-10,18,22H,2,11-12,21H2,1H3,(H,23,24)
InChIKeyJWSRNECCLVFGPX-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.63
Rot. Bonds7

About 2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid

2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid (PubChem CID 134131188) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid
PubChem CID134131188
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid
SMILESCCc1ccccc1-c1cccc2cc(CNCC(N)C(=O)O)sc12
InChIInChI=1S/C20H22N2O2S/c1-2-13-6-3-4-8-16(13)17-9-5-7-14-10-15(25-19(14)17)11-22-12-18(21)20(23)24/h3-10,18,22H,2,11-12,21H2,1H3,(H,23,24)
InChIKeyJWSRNECCLVFGPX-UHFFFAOYSA-N
XLogP3.63
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Auy954
CID 11259583
4-({[7-(Naphthalen-2-yl)-1-benzothiophen-2-yl]methyl}amino)butanoic acid
CID 124221654
2-Amino-3-[[4-(2-ethylphenyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 44234177
2-Amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
CID 134129958
2-Amino-3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
CID 134130023
4-[[7-(3-Phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid
CID 134130066
2-[(7-Naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid
CID 134130111
2-Amino-3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
CID 134130150
2-Methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
CID 134130192
2-[(5-Naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid
CID 134130316
3-[(5-Naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
CID 134130519
3-[(4-Naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
CID 134130546

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid?
The IUPAC name of 2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid (CID 134131188) is 2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid is CCc1ccccc1-c1cccc2cc(CNCC(N)C(=O)O)sc12.
What is the InChIKey of 2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid?
The InChIKey is JWSRNECCLVFGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-2-13-6-3-4-8-16(13)17-9-5-7-14-10-15(25-19(14)17)11-22-12-18(21)20(23)24/h3-10,18,22H,2,11-12,21H2,1H3,(H,23,24).
What are the key properties of 2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid?
2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid has a molecular weight of 354.48 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 134131188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).