[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate

C17H22N2O6S — CID 8885291

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H22N2O6S/c1-11-4-3-5-13(8-11)16(21)18-12(2)17(22)25-9-15(20)19-14-6-7-26(23,24)10-14/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,18,21)(H,19,20)/t12-,14-/m0/s1
InChIKeyWAFRSMTUDFSDDB-JSGCOSHPSA-N
MW382.44 g/mol
LogP-0.04
Rot. Bonds6

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

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (PubChem CID 8885291) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
PubChem CID8885291
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H22N2O6S/c1-11-4-3-5-13(8-11)16(21)18-12(2)17(22)25-9-15(20)19-14-6-7-26(23,24)10-14/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,18,21)(H,19,20)/t12-,14-/m0/s1
InChIKeyWAFRSMTUDFSDDB-JSGCOSHPSA-N
XLogP-0.04
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[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-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884724
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884835
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306777
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050
phenacyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884992
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885262
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 6601192
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684246
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide
CID 39311712

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate (CID 8885291) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate is Cc1cccc(C(=O)N[C@@H](C)C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is WAFRSMTUDFSDDB-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-11-4-3-5-13(8-11)16(21)18-12(2)17(22)25-9-15(20)19-14-6-7-26(23,24)10-14/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,18,21)(H,19,20)/t12-,14-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 382.44 g/mol, XLogP of -0.04, 6 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)-2-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 8885291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).