[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate

C15H24N2O6S — CID 8572829

IUPAC[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
SMILESC[C@@H](OC(=O)CN1CCCCCC1=O)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N2O6S/c1-11(15(20)16-12-6-8-24(21,22)10-12)23-14(19)9-17-7-4-2-3-5-13(17)18/h11-12H,2-10H2,1H3,(H,16,20)/t11-,12+/m1/s1
InChIKeyRXUQJXSWNSFSDF-NEPJUHHUSA-N
MW360.43 g/mol
LogP-0.38
Rot. Bonds5

About [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 8572829) has the molecular formula C15H24N2O6S and a molecular weight of 360.43 g/mol. Its IUPAC name is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID8572829
Molecular FormulaC15H24N2O6S
Molecular Weight360.43 g/mol
Exact Mass360.14
IUPAC Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
SMILESC[C@@H](OC(=O)CN1CCCCCC1=O)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H24N2O6S/c1-11(15(20)16-12-6-8-24(21,22)10-12)23-14(19)9-17-7-4-2-3-5-13(17)18/h11-12H,2-10H2,1H3,(H,16,20)/t11-,12+/m1/s1
InChIKeyRXUQJXSWNSFSDF-NEPJUHHUSA-N
XLogP-0.38
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate with MolForge

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Related Compounds

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9305662
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 27339753
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573206
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738252
[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572874
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727697
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572864
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727264
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 42900132
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8999083
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573078
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727582

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate (CID 8572829) is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate is C[C@@H](OC(=O)CN1CCCCCC1=O)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is RXUQJXSWNSFSDF-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H24N2O6S/c1-11(15(20)16-12-6-8-24(21,22)10-12)23-14(19)9-17-7-4-2-3-5-13(17)18/h11-12H,2-10H2,1H3,(H,16,20)/t11-,12+/m1/s1.
What are the key properties of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 360.43 g/mol, XLogP of -0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 8572829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).