[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate

C22H23NO6S — CID 26008872

IUPAC[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
SMILESC[C@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H23NO6S/c1-15(21(25)23(2)19-12-13-30(27,28)14-19)29-22(26)18-10-8-17(9-11-18)20(24)16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3/t15-,19-/m0/s1
InChIKeyOJCCWYQKZXRREN-KXBFYZLASA-N
MW429.49 g/mol
LogP2.11
Rot. Bonds6

About [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate (PubChem CID 26008872) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
PubChem CID26008872
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
SMILESC[C@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H23NO6S/c1-15(21(25)23(2)19-12-13-30(27,28)14-19)29-22(26)18-10-8-17(9-11-18)20(24)16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3/t15-,19-/m0/s1
InChIKeyOJCCWYQKZXRREN-KXBFYZLASA-N
XLogP2.11
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate with MolForge

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Related Compounds

2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 24595012
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382304
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003174
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416793
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16595684
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550211
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9382553
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952656
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(2-fluorophenyl)furan-2-carboxylate
CID 9385265
2-benzoyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7173985
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26011440
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 25354455

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate?
The IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate (CID 26008872) is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate.
What is the SMILES notation for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate?
The canonical SMILES for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate is C[C@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate?
The InChIKey is OJCCWYQKZXRREN-KXBFYZLASA-N. The full InChI is InChI=1S/C22H23NO6S/c1-15(21(25)23(2)19-12-13-30(27,28)14-19)29-22(26)18-10-8-17(9-11-18)20(24)16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate?
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate has a molecular weight of 429.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate is sourced from PubChem (CID 26008872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).