[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate

C21H20N2O5S — CID 9309814

IUPAC[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1-c1ccccc1C#N)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H20N2O5S/c1-14(20(24)23-16-10-11-29(26,27)13-16)28-21(25)19-9-5-4-8-18(19)17-7-3-2-6-15(17)12-22/h2-9,14,16H,10-11,13H2,1H3,(H,23,24)/t14-,16-/m0/s1
InChIKeyWBHSPZQURHUSLW-HOCLYGCPSA-N
MW412.47 g/mol
LogP2.07
Rot. Bonds5

About [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate (PubChem CID 9309814) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
PubChem CID9309814
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
SMILESC[C@H](OC(=O)c1ccccc1-c1ccccc1C#N)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H20N2O5S/c1-14(20(24)23-16-10-11-29(26,27)13-16)28-21(25)19-9-5-4-8-18(19)17-7-3-2-6-15(17)12-22/h2-9,14,16H,10-11,13H2,1H3,(H,23,24)/t14-,16-/m0/s1
InChIKeyWBHSPZQURHUSLW-HOCLYGCPSA-N
XLogP2.07
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522572
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959430
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959431
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 8701979
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 7522056
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309839
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 7522074
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738386
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569644
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 124721425
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309854
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739012

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
The IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate (CID 9309814) is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
The canonical SMILES for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate is C[C@H](OC(=O)c1ccccc1-c1ccccc1C#N)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] 2-(2-cyanophenyl)benzoate?
The InChIKey is WBHSPZQURHUSLW-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-14(20(24)23-16-10-11-29(26,27)13-16)28-21(25)19-9-5-4-8-18(19)17-7-3-2-6-15(17)12-22/h2-9,14,16H,10-11,13H2,1H3,(H,23,24)/t14-,16-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate?
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate has a molecular weight of 412.47 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 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]amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 9309814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).