methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride

C14H20ClN3O4 — CID 174308229

IUPACmethyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride
SMILESCOC(=O)C(N)(Cc1ccccc1)C(=O)C(N)CC(N)=O.Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-21-13(20)14(17,8-9-5-3-2-4-6-9)12(19)10(15)7-11(16)18;/h2-6,10H,7-8,15,17H2,1H3,(H2,16,18);1H
InChIKeyDVAOQAATJXHEJG-UHFFFAOYSA-N
MW329.78 g/mol
LogP-0.71
Rot. Bonds7

About methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride

methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride (PubChem CID 174308229) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride
PubChem CID174308229
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Namemethyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride
SMILESCOC(=O)C(N)(Cc1ccccc1)C(=O)C(N)CC(N)=O.Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-21-13(20)14(17,8-9-5-3-2-4-6-9)12(19)10(15)7-11(16)18;/h2-6,10H,7-8,15,17H2,1H3,(H2,16,18);1H
InChIKeyDVAOQAATJXHEJG-UHFFFAOYSA-N
XLogP-0.71
TPSA138.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride 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

2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid
CID 174352242
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
(3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride
CID 142646010
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl (2S)-2-amino-2-benzyl-3,3-difluoropropanoate;hydrochloride
CID 66973368
(3S,5R)-3,5-diamino-5-[(2,6-dimethylphenyl)sulfanylmethyl]-6-methoxy-4,6-dioxohexanoic acid
CID 70445519
(2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride
CID 67791111
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate
CID 132851241
methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 10922854

Frequently Asked Questions

What is the IUPAC name of methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride?
The IUPAC name of methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride (CID 174308229) is methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride.
What is the SMILES notation for methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride?
The canonical SMILES for methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride is COC(=O)C(N)(Cc1ccccc1)C(=O)C(N)CC(N)=O.Cl.
What is the InChIKey of methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride?
The InChIKey is DVAOQAATJXHEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4.ClH/c1-21-13(20)14(17,8-9-5-3-2-4-6-9)12(19)10(15)7-11(16)18;/h2-6,10H,7-8,15,17H2,1H3,(H2,16,18);1H.
What are the key properties of methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride?
methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride has a molecular weight of 329.78 g/mol, XLogP of -0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride is sourced from PubChem (CID 174308229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).