2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate

C20H25N3O6 — CID 47740738

IUPAC2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate
SMILESCOCCOC(=O)Nc1cccc(NC(=O)C(NC(=O)c2ccco2)C(C)C)c1
InChIInChI=1S/C20H25N3O6/c1-13(2)17(23-18(24)16-8-5-9-28-16)19(25)21-14-6-4-7-15(12-14)22-20(26)29-11-10-27-3/h4-9,12-13,17H,10-11H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyDJEJZWNWKQPYOJ-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.87
Rot. Bonds9

About 2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate

2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate (PubChem CID 47740738) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate
PubChem CID47740738
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate
SMILESCOCCOC(=O)Nc1cccc(NC(=O)C(NC(=O)c2ccco2)C(C)C)c1
InChIInChI=1S/C20H25N3O6/c1-13(2)17(23-18(24)16-8-5-9-28-16)19(25)21-14-6-4-7-15(12-14)22-20(26)29-11-10-27-3/h4-9,12-13,17H,10-11H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyDJEJZWNWKQPYOJ-UHFFFAOYSA-N
XLogP2.87
TPSA118.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78783328
N-[1-[3-[(dimethylamino)methyl]anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 86931910
N-[(2S)-3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]furan-2-carboxamide
CID 9138688
N-[1-(methoxyamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 51279310
N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide
CID 49005878
N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]furan-2-carboxamide
CID 7611111
methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate
CID 55781658
N-[(2S)-1-[3-(tert-butylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9371831
N-[1-[3-(butylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 46510440
N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9259995
methyl 4-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]butanoate
CID 30590977
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8576003

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate (CID 47740738) is 2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate is COCCOC(=O)Nc1cccc(NC(=O)C(NC(=O)c2ccco2)C(C)C)c1.
What is the InChIKey of 2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate?
The InChIKey is DJEJZWNWKQPYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-13(2)17(23-18(24)16-8-5-9-28-16)19(25)21-14-6-4-7-15(12-14)22-20(26)29-11-10-27-3/h4-9,12-13,17H,10-11H2,1-3H3,(H,21,25)(H,22,26)(H,23,24).
What are the key properties of 2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate?
2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate has a molecular weight of 403.44 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 47740738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).