[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate

C22H23N3O7S — CID 136833601

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate (PubChem CID 136833601) has the molecular formula C22H23N3O7S and a molecular weight of 473.51 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
• PubChem CID: 136833601
• Molecular Formula: C22H23N3O7S
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.13
• IUPAC Name: [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
• SMILES: CC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O7S/c1-12(2)19(24-20-15-6-4-5-7-18(15)33(28,29)25-20)22(27)32-13(3)21(26)23-14-8-9-16-17(10-14)31-11-30-16/h4-10,12-13,19H,11H2,1-3H3,(H,23,26)(H,24,25)/t13-,19-/m0/s1
• InChIKey: MONCMIYCZDZKIB-DJJJIMSYSA-N
• XLogP: 2.05
• TPSA: 132.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?

The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate (CID 136833601) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate.

What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?

The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate is CC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?

The InChIKey is MONCMIYCZDZKIB-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H23N3O7S/c1-12(2)19(24-20-15-6-4-5-7-18(15)33(28,29)25-20)22(27)32-13(3)21(26)23-14-8-9-16-17(10-14)31-11-30-16/h4-10,12-13,19H,11H2,1-3H3,(H,23,26)(H,24,25)/t13-,19-/m0/s1.

What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate?

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate has a molecular weight of 473.51 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate is sourced from PubChem (CID 136833601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).