(3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate

C18H20N2O6 — CID 6963885

IUPAC(3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](CC(=O)[O-])[NH2+]Cc2ccco2)cc1
InChIInChI=1S/C18H20N2O6/c1-2-25-18(24)12-5-7-13(8-6-12)20-17(23)15(10-16(21)22)19-11-14-4-3-9-26-14/h3-9,15,19H,2,10-11H2,1H3,(H,20,23)(H,21,22)/t15-/m1/s1
InChIKeyWCSAMAAGDKBGGM-OAHLLOKOSA-N
MW360.37 g/mol
LogP-0.33
Rot. Bonds9

About (3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate

(3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate (PubChem CID 6963885) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name(3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
PubChem CID6963885
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name(3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](CC(=O)[O-])[NH2+]Cc2ccco2)cc1
InChIInChI=1S/C18H20N2O6/c1-2-25-18(24)12-5-7-13(8-6-12)20-17(23)15(10-16(21)22)19-11-14-4-3-9-26-14/h3-9,15,19H,2,10-11H2,1H3,(H,20,23)(H,21,22)/t15-/m1/s1
InChIKeyWCSAMAAGDKBGGM-OAHLLOKOSA-N
XLogP-0.33
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate with MolForge

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Related Compounds

(3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7320147
(3R)-3-(furan-2-ylmethylazaniumyl)-4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 7439600
(3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 1077880
ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
CID 3122901
(3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7439560
ethyl 4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]carbamoylamino]benzoate
CID 42944313
(3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate
CID 7460513
ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)benzoyl]amino]benzoate
CID 109054059
(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7166295
ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate
CID 45076855
ethyl 4-[[5-(furan-2-ylmethylamino)pyridine-2-carbonyl]amino]benzoate
CID 109187796
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The IUPAC name of (3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate (CID 6963885) is (3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for (3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The canonical SMILES for (3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate is CCOC(=O)c1ccc(NC(=O)[C@@H](CC(=O)[O-])[NH2+]Cc2ccco2)cc1.
What is the InChIKey of (3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The InChIKey is WCSAMAAGDKBGGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-2-25-18(24)12-5-7-13(8-6-12)20-17(23)15(10-16(21)22)19-11-14-4-3-9-26-14/h3-9,15,19H,2,10-11H2,1H3,(H,20,23)(H,21,22)/t15-/m1/s1.
What are the key properties of (3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
(3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate has a molecular weight of 360.37 g/mol, XLogP of -0.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 6963885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).