[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

C22H28N2O7S — CID 26007947

IUPAC[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(CC)[C@H]3CCS(=O)(=O)C3)cc2C1=O
InChIInChI=1S/C22H28N2O7S/c1-4-6-10-24-20(26)17-8-7-15(12-18(17)21(24)27)22(28)31-14(3)19(25)23(5-2)16-9-11-32(29,30)13-16/h7-8,12,14,16H,4-6,9-11,13H2,1-3H3/t14-,16+/m1/s1
InChIKeyFMFLMLNYJQAGLS-ZBFHGGJFSA-N
MW464.54 g/mol
LogP1.66
Rot. Bonds8

About [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 26007947) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID26007947
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(CC)[C@H]3CCS(=O)(=O)C3)cc2C1=O
InChIInChI=1S/C22H28N2O7S/c1-4-6-10-24-20(26)17-8-7-15(12-18(17)21(24)27)22(28)31-14(3)19(25)23(5-2)16-9-11-32(29,30)13-16/h7-8,12,14,16H,4-6,9-11,13H2,1-3H3/t14-,16+/m1/s1
InChIKeyFMFLMLNYJQAGLS-ZBFHGGJFSA-N
XLogP1.66
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 26007879
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 26004725
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 25354455
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1-benzofuran-5-carboxylate
CID 55601692
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761487
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985511
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959176
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2635228
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27293186
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 55424566

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 26007947) is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(CC)[C@H]3CCS(=O)(=O)C3)cc2C1=O.
What is the InChIKey of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is FMFLMLNYJQAGLS-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-4-6-10-24-20(26)17-8-7-15(12-18(17)21(24)27)22(28)31-14(3)19(25)23(5-2)16-9-11-32(29,30)13-16/h7-8,12,14,16H,4-6,9-11,13H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 26007947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).