[2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate

C18H26N2O6S — CID 7829779

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
SMILESCOCCNC(=O)COC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H26N2O6S/c1-25-11-10-19-17(21)13-26-18(22)8-9-20-27(23,24)16-7-6-14-4-2-3-5-15(14)12-16/h6-7,12,20H,2-5,8-11,13H2,1H3,(H,19,21)
InChIKeyAUKBNLMDKACMRV-UHFFFAOYSA-N
MW398.48 g/mol
LogP0.54
Rot. Bonds10

About [2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate

[2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate (PubChem CID 7829779) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
PubChem CID7829779
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
SMILESCOCCNC(=O)COC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H26N2O6S/c1-25-11-10-19-17(21)13-26-18(22)8-9-20-27(23,24)16-7-6-14-4-2-3-5-15(14)12-16/h6-7,12,20H,2-5,8-11,13H2,1H3,(H,19,21)
InChIKeyAUKBNLMDKACMRV-UHFFFAOYSA-N
XLogP0.54
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829786
N-[2-(2-methoxyethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;hydrochloride
CID 120717803
[2-(2-methoxyethylamino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706555
N-(cyclopropylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 24667154
(4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829798
N-(cyclopentylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 43067731
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8574767
[(1R)-1-cyanoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829793
N-(3-hydroxy-4-methoxybutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 103875971
N-[2-(tert-butylamino)-2-oxoethyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 24550352
3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 24544389
(2-anilino-2-oxoethyl) 2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetate
CID 7847645

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate (CID 7829779) is [2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate is COCCNC(=O)COC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate?
The InChIKey is AUKBNLMDKACMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-25-11-10-19-17(21)13-26-18(22)8-9-20-27(23,24)16-7-6-14-4-2-3-5-15(14)12-16/h6-7,12,20H,2-5,8-11,13H2,1H3,(H,19,21).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate has a molecular weight of 398.48 g/mol, XLogP of 0.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 7829779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).