[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

C17H23N3O7S — CID 40834653

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCC(C)CN(C(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O7S/c1-11(2)8-19(13-5-6-28(25,26)10-13)16(21)9-27-17(22)12-3-4-14(18)15(7-12)20(23)24/h3-4,7,11,13H,5-6,8-10,18H2,1-2H3/t13-/m1/s1
InChIKeyBPHHCZHIQMMFFG-CYBMUJFWSA-N
MW413.45 g/mol
LogP1.01
Rot. Bonds7

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 40834653) has the molecular formula C17H23N3O7S and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID40834653
Molecular FormulaC17H23N3O7S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCC(C)CN(C(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N3O7S/c1-11(2)8-19(13-5-6-28(25,26)10-13)16(21)9-27-17(22)12-3-4-14(18)15(7-12)20(23)24/h3-4,7,11,13H,5-6,8-10,18H2,1-2H3/t13-/m1/s1
InChIKeyBPHHCZHIQMMFFG-CYBMUJFWSA-N
XLogP1.01
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 3888411
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 4306154
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 55462733
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628563
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706091
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4527985
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2551006
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702651

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 40834653) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is CC(C)CN(C(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is BPHHCZHIQMMFFG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N3O7S/c1-11(2)8-19(13-5-6-28(25,26)10-13)16(21)9-27-17(22)12-3-4-14(18)15(7-12)20(23)24/h3-4,7,11,13H,5-6,8-10,18H2,1-2H3/t13-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 413.45 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 40834653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).