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

C20H22N2O7S — CID 2490436

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O7S/c1-13(2)19(22-30(25,26)15-6-4-3-5-7-15)20(24)27-11-18(23)21-14-8-9-16-17(10-14)29-12-28-16/h3-10,13,19,22H,11-12H2,1-2H3,(H,21,23)/t19-/m0/s1
InChIKeyTTWDSKKFAHGHBP-IBGZPJMESA-N
MW434.47 g/mol
LogP1.90
Rot. Bonds8

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 2490436) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID2490436
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O7S/c1-13(2)19(22-30(25,26)15-6-4-3-5-7-15)20(24)27-11-18(23)21-14-8-9-16-17(10-14)29-12-28-16/h3-10,13,19,22H,11-12H2,1-2H3,(H,21,23)/t19-/m0/s1
InChIKeyTTWDSKKFAHGHBP-IBGZPJMESA-N
XLogP1.90
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.90
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-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (CID 2490436) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is TTWDSKKFAHGHBP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-13(2)19(22-30(25,26)15-6-4-3-5-7-15)20(24)27-11-18(23)21-14-8-9-16-17(10-14)29-12-28-16/h3-10,13,19,22H,11-12H2,1-2H3,(H,21,23)/t19-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 434.47 g/mol, XLogP of 1.90, 8 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-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 2490436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).