diethyl (2S)-2-carbamimidoylpentanedioate

C10H18N2O4 — CID 129388154

IUPACdiethyl (2S)-2-carbamimidoylpentanedioate
SMILES[H]/N=C(\N)[C@H](CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H18N2O4/c1-3-15-8(13)6-5-7(9(11)12)10(14)16-4-2/h7H,3-6H2,1-2H3,(H3,11,12)/t7-/m0/s1
InChIKeyKHHQOQKSXPQQRW-ZETCQYMHSA-N
MW230.26 g/mol
LogP0.44
Rot. Bonds7

About diethyl (2S)-2-carbamimidoylpentanedioate

diethyl (2S)-2-carbamimidoylpentanedioate (PubChem CID 129388154) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl (2S)-2-carbamimidoylpentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-carbamimidoylpentanedioate
PubChem CID129388154
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Namediethyl (2S)-2-carbamimidoylpentanedioate
SMILES[H]/N=C(\N)[C@H](CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H18N2O4/c1-3-15-8(13)6-5-7(9(11)12)10(14)16-4-2/h7H,3-6H2,1-2H3,(H3,11,12)/t7-/m0/s1
InChIKeyKHHQOQKSXPQQRW-ZETCQYMHSA-N
XLogP0.44
TPSA102.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze diethyl (2S)-2-carbamimidoylpentanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-carbamimidoylpentanedioate?
The IUPAC name of diethyl (2S)-2-carbamimidoylpentanedioate (CID 129388154) is diethyl (2S)-2-carbamimidoylpentanedioate.
What is the SMILES notation for diethyl (2S)-2-carbamimidoylpentanedioate?
The canonical SMILES for diethyl (2S)-2-carbamimidoylpentanedioate is [H]/N=C(\N)[C@H](CCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-carbamimidoylpentanedioate?
The InChIKey is KHHQOQKSXPQQRW-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-3-15-8(13)6-5-7(9(11)12)10(14)16-4-2/h7H,3-6H2,1-2H3,(H3,11,12)/t7-/m0/s1.
What are the key properties of diethyl (2S)-2-carbamimidoylpentanedioate?
diethyl (2S)-2-carbamimidoylpentanedioate has a molecular weight of 230.26 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-carbamimidoylpentanedioate is sourced from PubChem (CID 129388154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).