[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate

C18H23BrN2O6S — CID 16564652

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H23BrN2O6S/c1-11(2)16(21-17(23)13-5-3-4-6-14(13)19)18(24)27-9-15(22)20-12-7-8-28(25,26)10-12/h3-6,11-12,16H,7-10H2,1-2H3,(H,20,22)(H,21,23)/t12?,16-/m0/s1
InChIKeySPCYYEQBYBGLDB-INSVYWFGSA-N
MW475.36 g/mol
LogP1.05
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate (PubChem CID 16564652) has the molecular formula C18H23BrN2O6S and a molecular weight of 475.36 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
PubChem CID16564652
Molecular FormulaC18H23BrN2O6S
Molecular Weight475.36 g/mol
Exact Mass474.05
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H23BrN2O6S/c1-11(2)16(21-17(23)13-5-3-4-6-14(13)19)18(24)27-9-15(22)20-12-7-8-28(25,26)10-12/h3-6,11-12,16H,7-10H2,1-2H3,(H,20,22)(H,21,23)/t12?,16-/m0/s1
InChIKeySPCYYEQBYBGLDB-INSVYWFGSA-N
XLogP1.05
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6600214
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4034236
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8564740
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749912
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133279
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55936862
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885291
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926668
2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 95574617
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 98406447

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate (CID 16564652) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The InChIKey is SPCYYEQBYBGLDB-INSVYWFGSA-N. The full InChI is InChI=1S/C18H23BrN2O6S/c1-11(2)16(21-17(23)13-5-3-4-6-14(13)19)18(24)27-9-15(22)20-12-7-8-28(25,26)10-12/h3-6,11-12,16H,7-10H2,1-2H3,(H,20,22)(H,21,23)/t12?,16-/m0/s1.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate has a molecular weight of 475.36 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 16564652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).