diethyl (2S)-2-(2-aminopropanoylamino)butanedioate

C11H20N2O5 — CID 87466899

IUPACdiethyl (2S)-2-(2-aminopropanoylamino)butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)C(C)N)C(=O)OCC
InChIInChI=1S/C11H20N2O5/c1-4-17-9(14)6-8(11(16)18-5-2)13-10(15)7(3)12/h7-8H,4-6,12H2,1-3H3,(H,13,15)/t7?,8-/m0/s1
InChIKeyNMCOEOVHWAERHL-MQWKRIRWSA-N
MW260.29 g/mol
LogP-0.67
Rot. Bonds7

About diethyl (2S)-2-(2-aminopropanoylamino)butanedioate

diethyl (2S)-2-(2-aminopropanoylamino)butanedioate (PubChem CID 87466899) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is diethyl (2S)-2-(2-aminopropanoylamino)butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-(2-aminopropanoylamino)butanedioate
PubChem CID87466899
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Namediethyl (2S)-2-(2-aminopropanoylamino)butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)C(C)N)C(=O)OCC
InChIInChI=1S/C11H20N2O5/c1-4-17-9(14)6-8(11(16)18-5-2)13-10(15)7(3)12/h7-8H,4-6,12H2,1-3H3,(H,13,15)/t7?,8-/m0/s1
InChIKeyNMCOEOVHWAERHL-MQWKRIRWSA-N
XLogP-0.67
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-(2-aminopropanoylamino)butanedioate?
The IUPAC name of diethyl (2S)-2-(2-aminopropanoylamino)butanedioate (CID 87466899) is diethyl (2S)-2-(2-aminopropanoylamino)butanedioate.
What is the SMILES notation for diethyl (2S)-2-(2-aminopropanoylamino)butanedioate?
The canonical SMILES for diethyl (2S)-2-(2-aminopropanoylamino)butanedioate is CCOC(=O)C[C@H](NC(=O)C(C)N)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-(2-aminopropanoylamino)butanedioate?
The InChIKey is NMCOEOVHWAERHL-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H20N2O5/c1-4-17-9(14)6-8(11(16)18-5-2)13-10(15)7(3)12/h7-8H,4-6,12H2,1-3H3,(H,13,15)/t7?,8-/m0/s1.
What are the key properties of diethyl (2S)-2-(2-aminopropanoylamino)butanedioate?
diethyl (2S)-2-(2-aminopropanoylamino)butanedioate has a molecular weight of 260.29 g/mol, XLogP of -0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-(2-aminopropanoylamino)butanedioate is sourced from PubChem (CID 87466899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).