diethyl 2-(2-aminopentanoylamino)propanedioate

C12H22N2O5 — CID 119275264

IUPACdiethyl 2-(2-aminopentanoylamino)propanedioate
SMILESCCCC(N)C(=O)NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H22N2O5/c1-4-7-8(13)10(15)14-9(11(16)18-5-2)12(17)19-6-3/h8-9H,4-7,13H2,1-3H3,(H,14,15)
InChIKeyCNBHJGCFZKNNPI-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.28
Rot. Bonds8

About diethyl 2-(2-aminopentanoylamino)propanedioate

diethyl 2-(2-aminopentanoylamino)propanedioate (PubChem CID 119275264) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is diethyl 2-(2-aminopentanoylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-aminopentanoylamino)propanedioate
PubChem CID119275264
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Namediethyl 2-(2-aminopentanoylamino)propanedioate
SMILESCCCC(N)C(=O)NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H22N2O5/c1-4-7-8(13)10(15)14-9(11(16)18-5-2)12(17)19-6-3/h8-9H,4-7,13H2,1-3H3,(H,14,15)
InChIKeyCNBHJGCFZKNNPI-UHFFFAOYSA-N
XLogP-0.28
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-(2-aminopentanoylamino)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-(2-propylpentanoylamino)propanedioate
CID 82989756
2-amino-N-ethoxypentanamide
CID 64974803
(2S)-2-amino-N-hexan-3-ylpentanamide
CID 107569552
2-amino-N-(3-methylbutan-2-yl)pentanamide
CID 43650228
ethyl 2-[[(2S)-2-aminopentanoyl]amino]acetate
CID 107568770
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
methyl (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-methylbutanoate
CID 107568571
2-amino-N-[(2S)-1-hydroxybutan-2-yl]pentanamide
CID 107222375
(2S)-2-amino-N-[(2S)-1-hydroxybutan-2-yl]pentanamide
CID 107571000
(2R)-2-amino-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide
CID 103795688
diethyl 2-(4-aminopentanoylamino)propanedioate;hydrochloride
CID 120559501
2-amino-N-propylpentanamide
CID 43649977

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-aminopentanoylamino)propanedioate?
The IUPAC name of diethyl 2-(2-aminopentanoylamino)propanedioate (CID 119275264) is diethyl 2-(2-aminopentanoylamino)propanedioate.
What is the SMILES notation for diethyl 2-(2-aminopentanoylamino)propanedioate?
The canonical SMILES for diethyl 2-(2-aminopentanoylamino)propanedioate is CCCC(N)C(=O)NC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-aminopentanoylamino)propanedioate?
The InChIKey is CNBHJGCFZKNNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-4-7-8(13)10(15)14-9(11(16)18-5-2)12(17)19-6-3/h8-9H,4-7,13H2,1-3H3,(H,14,15).
What are the key properties of diethyl 2-(2-aminopentanoylamino)propanedioate?
diethyl 2-(2-aminopentanoylamino)propanedioate has a molecular weight of 274.32 g/mol, XLogP of -0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-aminopentanoylamino)propanedioate is sourced from PubChem (CID 119275264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).