[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

C18H24N2O7S — CID 8709974

IUPAC[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCC[C@H](C)N(C(=O)COC(=O)c1cccc([N+](=O)[O-])c1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N2O7S/c1-4-12(2)19(14-8-9-28(25,26)11-14)17(21)10-27-18(22)15-6-5-7-16(13(15)3)20(23)24/h5-7,12,14H,4,8-11H2,1-3H3/t12-,14-/m0/s1
InChIKeyWYPVJQNKVQQLPZ-JSGCOSHPSA-N
MW412.46 g/mol
LogP1.87
Rot. Bonds7

About [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 8709974) has the molecular formula C18H24N2O7S and a molecular weight of 412.46 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID8709974
Molecular FormulaC18H24N2O7S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Name[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCC[C@H](C)N(C(=O)COC(=O)c1cccc([N+](=O)[O-])c1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N2O7S/c1-4-12(2)19(14-8-9-28(25,26)11-14)17(21)10-27-18(22)15-6-5-7-16(13(15)3)20(23)24/h5-7,12,14H,4,8-11H2,1-3H3/t12-,14-/m0/s1
InChIKeyWYPVJQNKVQQLPZ-JSGCOSHPSA-N
XLogP1.87
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 51486198
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726102
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate
CID 4830944
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7291333
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxybenzoate
CID 16524556
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7290819
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7485929
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870777
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487554
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4840220
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 41030572

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 8709974) is [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is CC[C@H](C)N(C(=O)COC(=O)c1cccc([N+](=O)[O-])c1C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is WYPVJQNKVQQLPZ-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H24N2O7S/c1-4-12(2)19(14-8-9-28(25,26)11-14)17(21)10-27-18(22)15-6-5-7-16(13(15)3)20(23)24/h5-7,12,14H,4,8-11H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 412.46 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 8709974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).