[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

C21H28N2O5S — CID 2998852

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESCC(C)CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H28N2O5S/c1-15(2)12-23(17-9-10-29(26,27)14-17)20(24)13-28-21(25)8-7-16-11-22-19-6-4-3-5-18(16)19/h3-6,11,15,17,22H,7-10,12-14H2,1-2H3
InChIKeyATSZEVWKQUVFOC-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.32
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 2998852) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
PubChem CID2998852
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESCC(C)CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H28N2O5S/c1-15(2)12-23(17-9-10-29(26,27)14-17)20(24)13-28-21(25)8-7-16-11-22-19-6-4-3-5-18(16)19/h3-6,11,15,17,22H,7-10,12-14H2,1-2H3
InChIKeyATSZEVWKQUVFOC-UHFFFAOYSA-N
XLogP2.32
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 2998852) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is CC(C)CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is ATSZEVWKQUVFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-15(2)12-23(17-9-10-29(26,27)14-17)20(24)13-28-21(25)8-7-16-11-22-19-6-4-3-5-18(16)19/h3-6,11,15,17,22H,7-10,12-14H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 420.53 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2998852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).