[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate

C24H33NO6S — CID 41229443

IUPAC[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
SMILESCC[C@H](C)N(C(=O)COC(=O)Cc1coc2cc(C)c(C(C)C)cc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H33NO6S/c1-6-17(5)25(19-7-8-32(28,29)14-19)23(26)13-31-24(27)10-18-12-30-22-9-16(4)20(15(2)3)11-21(18)22/h9,11-12,15,17,19H,6-8,10,13-14H2,1-5H3/t17-,19+/m0/s1
InChIKeyZCAZPZDTWNVODR-PKOBYXMFSA-N
MW463.60 g/mol
LogP3.76
Rot. Bonds8

About [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate

[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate (PubChem CID 41229443) has the molecular formula C24H33NO6S and a molecular weight of 463.60 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
PubChem CID41229443
Molecular FormulaC24H33NO6S
Molecular Weight463.60 g/mol
Exact Mass463.20
IUPAC Name[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
SMILESCC[C@H](C)N(C(=O)COC(=O)Cc1coc2cc(C)c(C(C)C)cc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H33NO6S/c1-6-17(5)25(19-7-8-32(28,29)14-19)23(26)13-31-24(27)10-18-12-30-22-9-16(4)20(15(2)3)11-21(18)22/h9,11-12,15,17,19H,6-8,10,13-14H2,1-5H3/t17-,19+/m0/s1
InChIKeyZCAZPZDTWNVODR-PKOBYXMFSA-N
XLogP3.76
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24686313
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7715297
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853810
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525237
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415045
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766482
[2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525241
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7291333
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905302
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 41030572
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010468
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7290819

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate (CID 41229443) is [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate is CC[C@H](C)N(C(=O)COC(=O)Cc1coc2cc(C)c(C(C)C)cc12)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The InChIKey is ZCAZPZDTWNVODR-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H33NO6S/c1-6-17(5)25(19-7-8-32(28,29)14-19)23(26)13-31-24(27)10-18-12-30-22-9-16(4)20(15(2)3)11-21(18)22/h9,11-12,15,17,19H,6-8,10,13-14H2,1-5H3/t17-,19+/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate has a molecular weight of 463.60 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 41229443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).