4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid

C13H17NO2S — CID 104680852

IUPAC4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid
SMILESNCCC(CC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C13H17NO2S/c14-6-5-10(13(15)16)8-11-7-9-3-1-2-4-12(9)17-11/h1-4,10-11H,5-8,14H2,(H,15,16)
InChIKeyOOTWYOJXFHARFP-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.14
Rot. Bonds5

About 4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid

4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid (PubChem CID 104680852) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid.

Molecular Properties

Compound Name4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid
PubChem CID104680852
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid
SMILESNCCC(CC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C13H17NO2S/c14-6-5-10(13(15)16)8-11-7-9-3-1-2-4-12(9)17-11/h1-4,10-11H,5-8,14H2,(H,15,16)
InChIKeyOOTWYOJXFHARFP-UHFFFAOYSA-N
XLogP2.14
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 104680979
2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 79223038
3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid
CID 79212466
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid
CID 105354377
2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid
CID 79227316
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-2-amine
CID 79228415
1-(2,3-dihydro-1-benzothiophen-2-yl)-4-methylpentan-2-amine
CID 79223273
2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid
CID 79223103
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 107774301
2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)ethanamine
CID 79221930
2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
CID 79228756

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid?
The IUPAC name of 4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid (CID 104680852) is 4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid.
What is the SMILES notation for 4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid?
The canonical SMILES for 4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid is NCCC(CC1Cc2ccccc2S1)C(=O)O.
What is the InChIKey of 4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid?
The InChIKey is OOTWYOJXFHARFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c14-6-5-10(13(15)16)8-11-7-9-3-1-2-4-12(9)17-11/h1-4,10-11H,5-8,14H2,(H,15,16).
What are the key properties of 4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid?
4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid has a molecular weight of 251.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid is sourced from PubChem (CID 104680852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).