[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate

C20H24N2O6 — CID 18228340

IUPAC[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
SMILESCOc1ccc(NC(=O)C(OC(=O)[C@H](C)NC(=O)c2ccco2)C(C)C)cc1
InChIInChI=1S/C20H24N2O6/c1-12(2)17(19(24)22-14-7-9-15(26-4)10-8-14)28-20(25)13(3)21-18(23)16-6-5-11-27-16/h5-13,17H,1-4H3,(H,21,23)(H,22,24)/t13-,17?/m0/s1
InChIKeySMFNFXPXHWJNRE-CWQZNGJJSA-N
MW388.42 g/mol
LogP2.61
Rot. Bonds8

About [1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate

[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate (PubChem CID 18228340) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
PubChem CID18228340
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
SMILESCOc1ccc(NC(=O)C(OC(=O)[C@H](C)NC(=O)c2ccco2)C(C)C)cc1
InChIInChI=1S/C20H24N2O6/c1-12(2)17(19(24)22-14-7-9-15(26-4)10-8-14)28-20(25)13(3)21-18(23)16-6-5-11-27-16/h5-13,17H,1-4H3,(H,21,23)(H,22,24)/t13-,17?/m0/s1
InChIKeySMFNFXPXHWJNRE-CWQZNGJJSA-N
XLogP2.61
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(4-methoxyphenoxy)propanoylamino]phenyl]furan-2-carboxamide
CID 51327622
N-[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 2534154
N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]furan-2-carboxamide
CID 40938970
N-[(2R)-1-anilino-1-oxopropan-2-yl]furan-2-carboxamide
CID 42561606
N-[(2R)-1-(4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 2438761
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8738131
[1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55935157
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8738110
N-[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]furan-2-carboxamide
CID 24635381
[(2R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470003
N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26002055
N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24533663

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate?
The IUPAC name of [1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate (CID 18228340) is [1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for [1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate?
The canonical SMILES for [1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate is COc1ccc(NC(=O)C(OC(=O)[C@H](C)NC(=O)c2ccco2)C(C)C)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate?
The InChIKey is SMFNFXPXHWJNRE-CWQZNGJJSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-12(2)17(19(24)22-14-7-9-15(26-4)10-8-14)28-20(25)13(3)21-18(23)16-6-5-11-27-16/h5-13,17H,1-4H3,(H,21,23)(H,22,24)/t13-,17?/m0/s1.
What are the key properties of [1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate?
[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate has a molecular weight of 388.42 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 18228340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).