[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

C23H28N2O7S — CID 41259304

IUPAC[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCC[C@@H](C)N(C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H28N2O7S/c1-4-16(3)25(18-9-11-33(29,30)14-18)21(26)13-32-23(28)17-8-7-15(2)19(12-17)24-22(27)20-6-5-10-31-20/h5-8,10,12,16,18H,4,9,11,13-14H2,1-3H3,(H,24,27)/t16-,18+/m1/s1
InChIKeyJLHQELDLUMFURN-AEFFLSMTSA-N
MW476.55 g/mol
LogP2.81
Rot. Bonds8

About [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 41259304) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID41259304
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCC[C@@H](C)N(C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H28N2O7S/c1-4-16(3)25(18-9-11-33(29,30)14-18)21(26)13-32-23(28)17-8-7-15(2)19(12-17)24-22(27)20-6-5-10-31-20/h5-8,10,12,16,18H,4,9,11,13-14H2,1-3H3,(H,24,27)/t16-,18+/m1/s1
InChIKeyJLHQELDLUMFURN-AEFFLSMTSA-N
XLogP2.81
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate with MolForge

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2559432
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821098
(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
(2-oxo-2-propan-2-yloxyethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 24557608
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010468
[2-(4-ethylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448546
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677017
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523166
[2-(4-methylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23937853
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2357454
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605555
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7765361

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 41259304) is [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is CC[C@@H](C)N(C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is JLHQELDLUMFURN-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-4-16(3)25(18-9-11-33(29,30)14-18)21(26)13-32-23(28)17-8-7-15(2)19(12-17)24-22(27)20-6-5-10-31-20/h5-8,10,12,16,18H,4,9,11,13-14H2,1-3H3,(H,24,27)/t16-,18+/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 476.55 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 41259304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).