diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate

C13H22N2O5 — CID 125490800

IUPACdiethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate
SMILESCCOC(=O)[C@@H](N)C/C=C/[C@@H](NC(C)=O)C(=O)OCC
InChIInChI=1S/C13H22N2O5/c1-4-19-12(17)10(14)7-6-8-11(15-9(3)16)13(18)20-5-2/h6,8,10-11H,4-5,7,14H2,1-3H3,(H,15,16)/b8-6+/t10-,11+/m0/s1
InChIKeyPHQNSHGWWAZZLV-YBFGJNSCSA-N
MW286.33 g/mol
LogP-0.11
Rot. Bonds8

About diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate

diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate (PubChem CID 125490800) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate.

Molecular Properties

Compound Namediethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate
PubChem CID125490800
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Namediethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate
SMILESCCOC(=O)[C@@H](N)C/C=C/[C@@H](NC(C)=O)C(=O)OCC
InChIInChI=1S/C13H22N2O5/c1-4-19-12(17)10(14)7-6-8-11(15-9(3)16)13(18)20-5-2/h6,8,10-11H,4-5,7,14H2,1-3H3,(H,15,16)/b8-6+/t10-,11+/m0/s1
InChIKeyPHQNSHGWWAZZLV-YBFGJNSCSA-N
XLogP-0.11
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate 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

ethyl (2S)-2-amino-4-oxobutanoate
CID 174339605
propyl 2-acetamidopent-3-enoate
CID 54298805
ethyl (2S)-2-acetamidopropanoate
CID 11805045
ethyl 2-acetamido-2-chloroacetate
CID 44557246
diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride
CID 159088657
ethyl 2-acetamido-2-(methylamino)acetate
CID 14860687
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl (2S)-2-amino-3-(methylamino)propanoate
CID 59103878
ethyl (2R)-2-amino-3-(2-amino-3-ethoxy-3-oxopropyl)sulfinothioylpropanoate
CID 140519471
ethyl 2-acetamido-2-dimethoxyphosphorylacetate
CID 66524865
ethyl 2-acetamido-3-hydroxy-4-methylpent-4-enoate
CID 57117583
1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
CID 102516667

Frequently Asked Questions

What is the IUPAC name of diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate?
The IUPAC name of diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate (CID 125490800) is diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate.
What is the SMILES notation for diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate?
The canonical SMILES for diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate is CCOC(=O)[C@@H](N)C/C=C/[C@@H](NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate?
The InChIKey is PHQNSHGWWAZZLV-YBFGJNSCSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-4-19-12(17)10(14)7-6-8-11(15-9(3)16)13(18)20-5-2/h6,8,10-11H,4-5,7,14H2,1-3H3,(H,15,16)/b8-6+/t10-,11+/m0/s1.
What are the key properties of diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate?
diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate has a molecular weight of 286.33 g/mol, XLogP of -0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate is sourced from PubChem (CID 125490800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).