diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate

C22H32N2O8 — CID 54350846

IUPACdiethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(N)c1ccccc1C(N)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H32N2O8/c1-5-29-19(25)15(20(26)30-6-2)17(23)13-11-9-10-12-14(13)18(24)16(21(27)31-7-3)22(28)32-8-4/h9-12,15-18H,5-8,23-24H2,1-4H3
InChIKeyUFQFDCREDRIKDB-UHFFFAOYSA-N
MW452.50 g/mol
LogP1.17
Rot. Bonds12

About diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate

diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate (PubChem CID 54350846) has the molecular formula C22H32N2O8 and a molecular weight of 452.50 g/mol. Its IUPAC name is diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate
PubChem CID54350846
Molecular FormulaC22H32N2O8
Molecular Weight452.50 g/mol
Exact Mass452.22
IUPAC Namediethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(N)c1ccccc1C(N)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H32N2O8/c1-5-29-19(25)15(20(26)30-6-2)17(23)13-11-9-10-12-14(13)18(24)16(21(27)31-7-3)22(28)32-8-4/h9-12,15-18H,5-8,23-24H2,1-4H3
InChIKeyUFQFDCREDRIKDB-UHFFFAOYSA-N
XLogP1.17
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
ethyl 2-[2-(1,2-dihydroxyethyl)phenyl]-2-hydroxyacetate
CID 117352981
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate
CID 104877641
ethyl 2-(2-cyanophenyl)-2-hydroxyacetate
CID 75251664
ethyl 2-amino-2-phenylacetate chloride
CID 3083657

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate (CID 54350846) is diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(N)c1ccccc1C(N)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate?
The InChIKey is UFQFDCREDRIKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O8/c1-5-29-19(25)15(20(26)30-6-2)17(23)13-11-9-10-12-14(13)18(24)16(21(27)31-7-3)22(28)32-8-4/h9-12,15-18H,5-8,23-24H2,1-4H3.
What are the key properties of diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate?
diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate has a molecular weight of 452.50 g/mol, XLogP of 1.17, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 54350846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).