[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate

C18H28N2O6S — CID 55928067

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NCC(C)C)C(C)C)cc1
InChIInChI=1S/C18H28N2O6S/c1-12(2)10-19-16(21)11-26-18(22)17(13(3)4)20-27(23,24)15-8-6-14(25-5)7-9-15/h6-9,12-13,17,20H,10-11H2,1-5H3,(H,19,21)/t17-/m0/s1
InChIKeyGDSVGOMSIWRBGS-KRWDZBQOSA-N
MW400.50 g/mol
LogP1.31
Rot. Bonds10

About [2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate

[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55928067) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55928067
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NCC(C)C)C(C)C)cc1
InChIInChI=1S/C18H28N2O6S/c1-12(2)10-19-16(21)11-26-18(22)17(13(3)4)20-27(23,24)15-8-6-14(25-5)7-9-15/h6-9,12-13,17,20H,10-11H2,1-5H3,(H,19,21)/t17-/m0/s1
InChIKeyGDSVGOMSIWRBGS-KRWDZBQOSA-N
XLogP1.31
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55324521
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2415202
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 5026119
(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55324552
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
[2-(2-methylpropylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828228
N'-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanimidamide
CID 77038573
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4040197
(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24538272
methyl 2-[4-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenoxy]acetate
CID 55940508
N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
CID 119508078

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (CID 55928067) is [2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is COc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NCC(C)C)C(C)C)cc1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is GDSVGOMSIWRBGS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-12(2)10-19-16(21)11-26-18(22)17(13(3)4)20-27(23,24)15-8-6-14(25-5)7-9-15/h6-9,12-13,17,20H,10-11H2,1-5H3,(H,19,21)/t17-/m0/s1.
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 400.50 g/mol, XLogP of 1.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55928067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).