[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate

C15H22N2O6S — CID 7737727

IUPAC[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCC[C@@H](C)N(C(=O)COC(=O)c1cc(C)no1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O6S/c1-4-11(3)17(12-5-6-24(20,21)9-12)14(18)8-22-15(19)13-7-10(2)16-23-13/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyBMHKEXOXMKOKLG-NEPJUHHUSA-N
MW358.42 g/mol
LogP0.95
Rot. Bonds6

About [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate

[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (PubChem CID 7737727) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
PubChem CID7737727
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Name[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCC[C@@H](C)N(C(=O)COC(=O)c1cc(C)no1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O6S/c1-4-11(3)17(12-5-6-24(20,21)9-12)14(18)8-22-15(19)13-7-10(2)16-23-13/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyBMHKEXOXMKOKLG-NEPJUHHUSA-N
XLogP0.95
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 7737725
CID 7737725
CID 7737726
CID 7737726
CID 7737728
CID 7737728
CID 7737745
CID 7737745
CID 7737746
CID 7737746
CID 7737787
CID 7737787
CID 7737788
CID 7737788
CID 8099116
CID 8099116
CID 8099120
CID 8099120
CID 8330935
CID 8330935
CID 8330936
CID 8330936
CID 8331209
CID 8331209

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (CID 7737727) is [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate is CC[C@@H](C)N(C(=O)COC(=O)c1cc(C)no1)[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] 3-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is BMHKEXOXMKOKLG-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H22N2O6S/c1-4-11(3)17(12-5-6-24(20,21)9-12)14(18)8-22-15(19)13-7-10(2)16-23-13/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 0.95, 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] 3-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 7737727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).