[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate

C22H22N2O5 — CID 2635169

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccccc1NCc1ccco1
InChIInChI=1S/C22H22N2O5/c1-15(21(25)24-19-11-5-6-12-20(19)27-2)29-22(26)17-9-3-4-10-18(17)23-14-16-8-7-13-28-16/h3-13,15,23H,14H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyIKRFGGZNMRGCNW-HNNXBMFYSA-N
MW394.43 g/mol
LogP4.08
Rot. Bonds8

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate (PubChem CID 2635169) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
PubChem CID2635169
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccccc1NCc1ccco1
InChIInChI=1S/C22H22N2O5/c1-15(21(25)24-19-11-5-6-12-20(19)27-2)29-22(26)17-9-3-4-10-18(17)23-14-16-8-7-13-28-16/h3-13,15,23H,14H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyIKRFGGZNMRGCNW-HNNXBMFYSA-N
XLogP4.08
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate
CID 2632058
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 55418471
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 7150002
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 2563870
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 2627789
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 18091294
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 27315400
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 24530175
[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 18209067
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 2629891
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 7149969

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate (CID 2635169) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate is COc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccccc1NCc1ccco1.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The InChIKey is IKRFGGZNMRGCNW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-15(21(25)24-19-11-5-6-12-20(19)27-2)29-22(26)17-9-3-4-10-18(17)23-14-16-8-7-13-28-16/h3-13,15,23H,14H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate has a molecular weight of 394.43 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 2635169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).