[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate

C19H25N3O5S — CID 40576172

IUPAC[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCC[C@@H](C)N(C(=O)COC(=O)c1cn2c(C)cccc2n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O5S/c1-4-13(2)22(15-8-9-28(25,26)12-15)18(23)11-27-19(24)16-10-21-14(3)6-5-7-17(21)20-16/h5-7,10,13,15H,4,8-9,11-12H2,1-3H3/t13-,15+/m1/s1
InChIKeyBUQKNXDVWNCZCW-HIFRSBDPSA-N
MW407.49 g/mol
LogP1.61
Rot. Bonds6

About [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate

[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 40576172) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
PubChem CID40576172
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCC[C@@H](C)N(C(=O)COC(=O)c1cn2c(C)cccc2n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O5S/c1-4-13(2)22(15-8-9-28(25,26)12-15)18(23)11-27-19(24)16-10-21-14(3)6-5-7-17(21)20-16/h5-7,10,13,15H,4,8-9,11-12H2,1-3H3/t13-,15+/m1/s1
InChIKeyBUQKNXDVWNCZCW-HIFRSBDPSA-N
XLogP1.61
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate with MolForge

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Related Compounds

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55324995
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7291333
[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] 1-benzothiophene-2-carboxylate
CID 8508302
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821098
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 2548951
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726102
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8709974
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7290819
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956527
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677017

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate (CID 40576172) is [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate is CC[C@@H](C)N(C(=O)COC(=O)c1cn2c(C)cccc2n1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is BUQKNXDVWNCZCW-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-4-13(2)22(15-8-9-28(25,26)12-15)18(23)11-27-19(24)16-10-21-14(3)6-5-7-17(21)20-16/h5-7,10,13,15H,4,8-9,11-12H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 40576172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).