2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid

C24H28N2O8 — CID 657674

IUPAC2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid
SMILESCCOC(=O)N(Cc1ccccc1)C(C(=O)O)C(C(=O)O)N(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C24H28N2O8/c1-3-33-23(31)25(15-17-11-7-5-8-12-17)19(21(27)28)20(22(29)30)26(24(32)34-4-2)16-18-13-9-6-10-14-18/h5-14,19-20H,3-4,15-16H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyOXSPCEBYBRVEKY-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.21
Rot. Bonds11

About 2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid

2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid (PubChem CID 657674) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is 2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid.

Molecular Properties

Compound Name2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid
PubChem CID657674
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid
SMILESCCOC(=O)N(Cc1ccccc1)C(C(=O)O)C(C(=O)O)N(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C24H28N2O8/c1-3-33-23(31)25(15-17-11-7-5-8-12-17)19(21(27)28)20(22(29)30)26(24(32)34-4-2)16-18-13-9-6-10-14-18/h5-14,19-20H,3-4,15-16H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyOXSPCEBYBRVEKY-UHFFFAOYSA-N
XLogP3.21
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid?
The IUPAC name of 2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid (CID 657674) is 2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid.
What is the SMILES notation for 2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid?
The canonical SMILES for 2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid is CCOC(=O)N(Cc1ccccc1)C(C(=O)O)C(C(=O)O)N(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of 2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid?
The InChIKey is OXSPCEBYBRVEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O8/c1-3-33-23(31)25(15-17-11-7-5-8-12-17)19(21(27)28)20(22(29)30)26(24(32)34-4-2)16-18-13-9-6-10-14-18/h5-14,19-20H,3-4,15-16H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid?
2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid has a molecular weight of 472.49 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[benzyl(ethoxycarbonyl)amino]butanedioic acid is sourced from PubChem (CID 657674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).