2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid

C18H28N2O2S — CID 122043489

IUPAC2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(CCSCc2ccccc2)CC1
InChIInChI=1S/C18H28N2O2S/c1-19(14-18(21)22)17-8-5-10-20(11-9-17)12-13-23-15-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3,(H,21,22)
InChIKeyPSQAAUXPNHNWLL-UHFFFAOYSA-N
MW336.50 g/mol
LogP2.79
Rot. Bonds8

About 2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid

2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid (PubChem CID 122043489) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid
PubChem CID122043489
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(CCSCc2ccccc2)CC1
InChIInChI=1S/C18H28N2O2S/c1-19(14-18(21)22)17-8-5-10-20(11-9-17)12-13-23-15-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3,(H,21,22)
InChIKeyPSQAAUXPNHNWLL-UHFFFAOYSA-N
XLogP2.79
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1-ethylazepan-4-yl)-methylamino]acetic acid
CID 65077241
(3S,4R)-1-(2-benzylsulfanylethyl)-3-methylpiperidin-4-ol
CID 129429343
1-(2-benzylsulfanylethyl)-N-methylpiperidin-4-amine;hydrochloride
CID 120839732
1-(2-benzylsulfanylethyl)-N-methylpiperidin-3-amine
CID 120837970
(3R)-1-(2-benzylsulfanylethyl)piperidin-3-amine;hydrochloride
CID 120845971
2-[[1-[(2-cyclopentyloxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042861
1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid
CID 122040507
2-[[1-[3-(2-chloro-6-fluorophenyl)propyl]azepan-4-yl]-methylamino]acetic acid
CID 122043467
2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262
2-[methyl-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122042974
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid (CID 122043489) is 2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CCCN(CCSCc2ccccc2)CC1.
What is the InChIKey of 2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid?
The InChIKey is PSQAAUXPNHNWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-19(14-18(21)22)17-8-5-10-20(11-9-17)12-13-23-15-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3,(H,21,22).
What are the key properties of 2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid?
2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid has a molecular weight of 336.50 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122043489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).