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

C22H20N2O2S — CID 134129958

IUPAC2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
SMILESNC(CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1)C(=O)O
InChIInChI=1S/C22H20N2O2S/c23-20(22(25)26)13-24-12-18-11-17-6-3-7-19(21(17)27-18)16-9-8-14-4-1-2-5-15(14)10-16/h1-11,20,24H,12-13,23H2,(H,25,26)
InChIKeyFHIOWMHWEJSEAR-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.22
Rot. Bonds6

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

2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid (PubChem CID 134129958) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
PubChem CID134129958
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
SMILESNC(CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1)C(=O)O
InChIInChI=1S/C22H20N2O2S/c23-20(22(25)26)13-24-12-18-11-17-6-3-7-19(21(17)27-18)16-9-8-14-4-1-2-5-15(14)10-16/h1-11,20,24H,12-13,23H2,(H,25,26)
InChIKeyFHIOWMHWEJSEAR-UHFFFAOYSA-N
XLogP4.22
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
The IUPAC name of 2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid (CID 134129958) is 2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid is NC(CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1)C(=O)O.
What is the InChIKey of 2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
The InChIKey is FHIOWMHWEJSEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c23-20(22(25)26)13-24-12-18-11-17-6-3-7-19(21(17)27-18)16-9-8-14-4-1-2-5-15(14)10-16/h1-11,20,24H,12-13,23H2,(H,25,26).
What are the key properties of 2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid has a molecular weight of 376.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 134129958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).