[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

C21H24N2O6 — CID 7566217

IUPAC[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)cc1
InChIInChI=1S/C21H24N2O6/c1-12(2)18(23-20(26)17-6-5-11-28-17)21(27)29-14(4)19(25)22-16-9-7-15(8-10-16)13(3)24/h5-12,14,18H,1-4H3,(H,22,25)(H,23,26)/t14-,18+/m1/s1
InChIKeyIDSRDMSLAZUUTP-KDOFPFPSSA-N
MW400.43 g/mol
LogP2.81
Rot. Bonds8

About [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 7566217) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID7566217
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)cc1
InChIInChI=1S/C21H24N2O6/c1-12(2)18(23-20(26)17-6-5-11-28-17)21(27)29-14(4)19(25)22-16-9-7-15(8-10-16)13(3)24/h5-12,14,18H,1-4H3,(H,22,25)(H,23,26)/t14-,18+/m1/s1
InChIKeyIDSRDMSLAZUUTP-KDOFPFPSSA-N
XLogP2.81
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate with MolForge

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Related Compounds

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566259
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575628
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575771
[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 55511185
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305857
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575818
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55306477
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566368
N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]furan-2-carboxamide
CID 7611111
N-[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 2534154
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575805
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578880

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (CID 7566217) is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)cc1.
What is the InChIKey of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is IDSRDMSLAZUUTP-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-12(2)18(23-20(26)17-6-5-11-28-17)21(27)29-14(4)19(25)22-16-9-7-15(8-10-16)13(3)24/h5-12,14,18H,1-4H3,(H,22,25)(H,23,26)/t14-,18+/m1/s1.
What are the key properties of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 400.43 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 7566217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).