[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

C21H24N2O7S — CID 2530357

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O7S/c1-14(2)20(23-31(26,27)16-6-4-3-5-7-16)21(25)28-12-19(24)22-11-15-8-9-17-18(10-15)30-13-29-17/h3-10,14,20,23H,11-13H2,1-2H3,(H,22,24)/t20-/m0/s1
InChIKeyIODOGEFOJDECGK-FQEVSTJZSA-N
MW448.50 g/mol
LogP1.58
Rot. Bonds9

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 2530357) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID2530357
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O7S/c1-14(2)20(23-31(26,27)16-6-4-3-5-7-16)21(25)28-12-19(24)22-11-15-8-9-17-18(10-15)30-13-29-17/h3-10,14,20,23H,11-13H2,1-2H3,(H,22,24)/t20-/m0/s1
InChIKeyIODOGEFOJDECGK-FQEVSTJZSA-N
XLogP1.58
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (CID 2530357) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is IODOGEFOJDECGK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-14(2)20(23-31(26,27)16-6-4-3-5-7-16)21(25)28-12-19(24)22-11-15-8-9-17-18(10-15)30-13-29-17/h3-10,14,20,23H,11-13H2,1-2H3,(H,22,24)/t20-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 448.50 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 2530357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).