[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C19H26N2O6S — CID 6600214

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@H](C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)C(C)C)cc1
InChIInChI=1S/C19H26N2O6S/c1-12(2)17(21-18(23)14-6-4-13(3)5-7-14)19(24)27-10-16(22)20-15-8-9-28(25,26)11-15/h4-7,12,15,17H,8-11H2,1-3H3,(H,20,22)(H,21,23)/t15-,17-/m0/s1
InChIKeySIPINGYTEDHILG-RDJZCZTQSA-N
MW410.49 g/mol
LogP0.60
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 6600214) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID6600214
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@H](C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)C(C)C)cc1
InChIInChI=1S/C19H26N2O6S/c1-12(2)17(21-18(23)14-6-4-13(3)5-7-14)19(24)27-10-16(22)20-15-8-9-28(25,26)11-15/h4-7,12,15,17H,8-11H2,1-3H3,(H,20,22)(H,21,23)/t15-,17-/m0/s1
InChIKeySIPINGYTEDHILG-RDJZCZTQSA-N
XLogP0.60
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4034236
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 16564652
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885291
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491965
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55936129
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306071
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133279
ethyl 4-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34430459
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656970
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926589
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 15978199

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 6600214) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)C(C)C)cc1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is SIPINGYTEDHILG-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-12(2)17(21-18(23)14-6-4-13(3)5-7-14)19(24)27-10-16(22)20-15-8-9-28(25,26)11-15/h4-7,12,15,17H,8-11H2,1-3H3,(H,20,22)(H,21,23)/t15-,17-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 410.49 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 6600214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).