methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate

C21H25N3O6 — CID 55781658

IUPACmethyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)C(NC(=O)c2ccco2)C(C)C)cc1
InChIInChI=1S/C21H25N3O6/c1-13(2)19(24-20(27)16-5-4-10-30-16)21(28)23-15-8-6-14(7-9-15)11-17(25)22-12-18(26)29-3/h4-10,13,19H,11-12H2,1-3H3,(H,22,25)(H,23,28)(H,24,27)
InChIKeyCPOXJFONLBFKQZ-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.50
Rot. Bonds9

About methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate

methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate (PubChem CID 55781658) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate
PubChem CID55781658
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Namemethyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)C(NC(=O)c2ccco2)C(C)C)cc1
InChIInChI=1S/C21H25N3O6/c1-13(2)19(24-20(27)16-5-4-10-30-16)21(28)23-15-8-6-14(7-9-15)11-17(25)22-12-18(26)29-3/h4-10,13,19H,11-12H2,1-3H3,(H,22,25)(H,23,28)(H,24,27)
InChIKeyCPOXJFONLBFKQZ-UHFFFAOYSA-N
XLogP1.50
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[4-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate
CID 55964992
N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]furan-2-carboxamide
CID 7611111
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
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566259
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
2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate
CID 47740738
N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26002055
N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42908988
N-[1-(3-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78783328
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 methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate (CID 55781658) is methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate is COC(=O)CNC(=O)Cc1ccc(NC(=O)C(NC(=O)c2ccco2)C(C)C)cc1.
What is the InChIKey of methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate?
The InChIKey is CPOXJFONLBFKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-13(2)19(24-20(27)16-5-4-10-30-16)21(28)23-15-8-6-14(7-9-15)11-17(25)22-12-18(26)29-3/h4-10,13,19H,11-12H2,1-3H3,(H,22,25)(H,23,28)(H,24,27).
What are the key properties of methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate?
methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate has a molecular weight of 415.45 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 55781658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).