(3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid

C18H20N2O6 — CID 1077880

IUPAC(3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC(=O)O)NCc2ccco2)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-/m0/s1
InChIKeyWCSAMAAGDKBGGM-HNNXBMFYSA-N
MW360.37 g/mol
LogP2.03
Rot. Bonds9

About (3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid

(3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid (PubChem CID 1077880) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid
PubChem CID1077880
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name(3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC(=O)O)NCc2ccco2)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-/m0/s1
InChIKeyWCSAMAAGDKBGGM-HNNXBMFYSA-N
XLogP2.03
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
CID 3122901
(3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 6963885
5-[[3-carboxy-2-(furan-2-ylmethylamino)propanoyl]amino]-2-hydroxybenzoic acid
CID 5037457
ethyl 4-[[5-(furan-2-ylmethylamino)pyridine-2-carbonyl]amino]benzoate
CID 109187796
ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)benzoyl]amino]benzoate
CID 109054059
ethyl 2-(furan-2-ylmethylamino)butanoate
CID 64667944
(3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid
CID 26313997
2-(furan-2-ylmethylamino)-N-phenylpropanamide
CID 43083282
ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate
CID 45076855
ethyl 4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]carbamoylamino]benzoate
CID 42944313
ethyl 4-[[5-(furan-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109231605
(3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 753761

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid (CID 1077880) is (3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid is CCOC(=O)c1ccc(NC(=O)[C@H](CC(=O)O)NCc2ccco2)cc1.
What is the InChIKey of (3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid?
The InChIKey is WCSAMAAGDKBGGM-HNNXBMFYSA-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-/m0/s1.
What are the key properties of (3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid?
(3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid has a molecular weight of 360.37 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 1077880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).