2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid

C13H17NO2S — CID 79228924

IUPAC2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid
SMILESCC(C)(NCC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C13H17NO2S/c1-13(2,12(15)16)14-8-10-7-9-5-3-4-6-11(9)17-10/h3-6,10,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyXCBABKVSTFOKOQ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.16
Rot. Bonds4

About 2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid

2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid (PubChem CID 79228924) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid
PubChem CID79228924
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid
SMILESCC(C)(NCC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C13H17NO2S/c1-13(2,12(15)16)14-8-10-7-9-5-3-4-6-11(9)17-10/h3-6,10,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyXCBABKVSTFOKOQ-UHFFFAOYSA-N
XLogP2.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)-2-methylpropanoic acid
CID 79211932
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid
CID 114900228
N-[4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)phenyl]acetamide
CID 79212993
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)propanamide
CID 79214050
2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 79212476
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-N-propan-2-ylacetamide
CID 79214054
2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid
CID 79223103
1-(2,3-dihydro-1-benzothiophen-2-yl)-N-phenylmethoxymethanamine
CID 79222489
2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 79223038
4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)butanamide
CID 79214063
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid (CID 79228924) is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid is CC(C)(NCC1Cc2ccccc2S1)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid?
The InChIKey is XCBABKVSTFOKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-13(2,12(15)16)14-8-10-7-9-5-3-4-6-11(9)17-10/h3-6,10,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid?
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid has a molecular weight of 251.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid is sourced from PubChem (CID 79228924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).