[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate

C17H22N2O8S — CID 26004596

IUPAC[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1ccc(OC)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O8S/c1-4-18(13-7-8-28(24,25)10-13)16(20)11(2)27-17(21)12-5-6-15(26-3)14(9-12)19(22)23/h5-6,9,11,13H,4,7-8,10H2,1-3H3/t11-,13+/m0/s1
InChIKeyXUYKMFMIFRIFJD-WCQYABFASA-N
MW414.44 g/mol
LogP1.18
Rot. Bonds7

About [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate (PubChem CID 26004596) has the molecular formula C17H22N2O8S and a molecular weight of 414.44 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
PubChem CID26004596
Molecular FormulaC17H22N2O8S
Molecular Weight414.44 g/mol
Exact Mass414.11
IUPAC Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1ccc(OC)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O8S/c1-4-18(13-7-8-28(24,25)10-13)16(20)11(2)27-17(21)12-5-6-15(26-3)14(9-12)19(22)23/h5-6,9,11,13H,4,7-8,10H2,1-3H3/t11-,13+/m0/s1
InChIKeyXUYKMFMIFRIFJD-WCQYABFASA-N
XLogP1.18
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985511
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18284288
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide
CID 26007696
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide
CID 26007694
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 25354455
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761487
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 25480289
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959176
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1-benzofuran-5-carboxylate
CID 55601692
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46621423

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate (CID 26004596) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate is CCN(C(=O)[C@H](C)OC(=O)c1ccc(OC)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The InChIKey is XUYKMFMIFRIFJD-WCQYABFASA-N. The full InChI is InChI=1S/C17H22N2O8S/c1-4-18(13-7-8-28(24,25)10-13)16(20)11(2)27-17(21)12-5-6-15(26-3)14(9-12)19(22)23/h5-6,9,11,13H,4,7-8,10H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate has a molecular weight of 414.44 g/mol, XLogP of 1.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 26004596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).