4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide

C19H28N2O4S — CID 7997873

IUPAC4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H28N2O4S/c1-18(2,3)15-7-5-14(6-8-15)17(23)20-11-9-16(22)21-19(4)10-12-26(24,25)13-19/h5-8H,9-13H2,1-4H3,(H,20,23)(H,21,22)/t19-/m1/s1
InChIKeyKOBGVHOBBIJAQG-LJQANCHMSA-N
MW380.51 g/mol
LogP1.80
Rot. Bonds5

About 4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide

4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide (PubChem CID 7997873) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide
PubChem CID7997873
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H28N2O4S/c1-18(2,3)15-7-5-14(6-8-15)17(23)20-11-9-16(22)21-19(4)10-12-26(24,25)13-19/h5-8H,9-13H2,1-4H3,(H,20,23)(H,21,22)/t19-/m1/s1
InChIKeyKOBGVHOBBIJAQG-LJQANCHMSA-N
XLogP1.80
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide (CID 7997873) is 4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide is CC(C)(C)c1ccc(C(=O)NCCC(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is KOBGVHOBBIJAQG-LJQANCHMSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-18(2,3)15-7-5-14(6-8-15)17(23)20-11-9-16(22)21-19(4)10-12-26(24,25)13-19/h5-8H,9-13H2,1-4H3,(H,20,23)(H,21,22)/t19-/m1/s1.
What are the key properties of 4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide?
4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 380.51 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 7997873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).