[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

C20H22N2O6 — CID 8575628

IUPAC[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)cc1
InChIInChI=1S/C20H22N2O6/c1-12(2)18(22-19(25)16-5-4-10-27-16)20(26)28-11-17(24)21-15-8-6-14(7-9-15)13(3)23/h4-10,12,18H,11H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyRQGVKGJPVHGOPQ-SFHVURJKSA-N
MW386.40 g/mol
LogP2.42
Rot. Bonds8

About [2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 8575628) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID8575628
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)cc1
InChIInChI=1S/C20H22N2O6/c1-12(2)18(22-19(25)16-5-4-10-27-16)20(26)28-11-17(24)21-15-8-6-14(7-9-15)13(3)23/h4-10,12,18H,11H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyRQGVKGJPVHGOPQ-SFHVURJKSA-N
XLogP2.42
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55306477
(2-anilino-2-oxoethyl) (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565951
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575614
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566368
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566168
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566217
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8576003
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575597
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55366879
[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575621
[2-(4-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617308
[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617307

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (CID 8575628) is [2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is CC(=O)c1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is RQGVKGJPVHGOPQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-12(2)18(22-19(25)16-5-4-10-27-16)20(26)28-11-17(24)21-15-8-6-14(7-9-15)13(3)23/h4-10,12,18H,11H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1.
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 386.40 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 8575628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).