[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C18H20N2O7S — CID 124721425

IUPAC[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O7S/c1-10(20-16(22)13-5-3-4-6-14(13)17(20)23)18(24)27-11(2)15(21)19-12-7-8-28(25,26)9-12/h3-6,10-12H,7-9H2,1-2H3,(H,19,21)/t10-,11-,12-/m0/s1
InChIKeyACUVRUZMHNPRJK-SRVKXCTJSA-N
MW408.43 g/mol
LogP-0.09
Rot. Bonds5

About [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 124721425) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID124721425
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O7S/c1-10(20-16(22)13-5-3-4-6-14(13)17(20)23)18(24)27-11(2)15(21)19-12-7-8-28(25,26)9-12/h3-6,10-12H,7-9H2,1-2H3,(H,19,21)/t10-,11-,12-/m0/s1
InChIKeyACUVRUZMHNPRJK-SRVKXCTJSA-N
XLogP-0.09
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide
CID 7346494
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926656
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926653
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 31278107
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737842
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 42901838
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596961
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596951
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926560
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977380
[1-[(1,1-dioxothiolan-3-yl)amino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 45354792

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 124721425) is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is ACUVRUZMHNPRJK-SRVKXCTJSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-10(20-16(22)13-5-3-4-6-14(13)17(20)23)18(24)27-11(2)15(21)19-12-7-8-28(25,26)9-12/h3-6,10-12H,7-9H2,1-2H3,(H,19,21)/t10-,11-,12-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 408.43 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 124721425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).