[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate

C21H32N2O5S — CID 7829786

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
SMILESCC(C)N(C(=O)COC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2)C(C)C
InChIInChI=1S/C21H32N2O5S/c1-15(2)23(16(3)4)20(24)14-28-21(25)11-12-22-29(26,27)19-10-9-17-7-5-6-8-18(17)13-19/h9-10,13,15-16,22H,5-8,11-12,14H2,1-4H3
InChIKeyIQBBPOKRNCPANA-UHFFFAOYSA-N
MW424.56 g/mol
LogP2.42
Rot. Bonds9

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate (PubChem CID 7829786) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
PubChem CID7829786
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
SMILESCC(C)N(C(=O)COC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2)C(C)C
InChIInChI=1S/C21H32N2O5S/c1-15(2)23(16(3)4)20(24)14-28-21(25)11-12-22-29(26,27)19-10-9-17-7-5-6-8-18(17)13-19/h9-10,13,15-16,22H,5-8,11-12,14H2,1-4H3
InChIKeyIQBBPOKRNCPANA-UHFFFAOYSA-N
XLogP2.42
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829779
[(1R)-1-cyanoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829793
(4-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829798
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8574767
N-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 119520090
N-(cyclopropylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 24667154
N-methyl-N-pyrrolidin-3-yl-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 119553738
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504
N-(cyclopentylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 43067731
2-methyl-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid
CID 62676412
4-[3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoylamino]benzamide
CID 9441800
2,3-dihydro-1H-inden-5-yl 3-[(4-ethylphenyl)sulfonylamino]propanoate
CID 67677254

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate (CID 7829786) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate is CC(C)N(C(=O)COC(=O)CCNS(=O)(=O)c1ccc2c(c1)CCCC2)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate?
The InChIKey is IQBBPOKRNCPANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-15(2)23(16(3)4)20(24)14-28-21(25)11-12-22-29(26,27)19-10-9-17-7-5-6-8-18(17)13-19/h9-10,13,15-16,22H,5-8,11-12,14H2,1-4H3.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate has a molecular weight of 424.56 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 7829786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).