2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid

C13H17N3O4 — CID 174352242

IUPAC2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid
SMILESNC(=O)CC(N)C(=O)C(N)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17N3O4/c14-9(6-10(15)17)11(18)13(16,12(19)20)7-8-4-2-1-3-5-8/h1-5,9H,6-7,14,16H2,(H2,15,17)(H,19,20)
InChIKeyQJPQULGSYRJUGJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP-1.22
Rot. Bonds7

About 2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid

2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid (PubChem CID 174352242) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid.

Molecular Properties

Compound Name2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid
PubChem CID174352242
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid
SMILESNC(=O)CC(N)C(=O)C(N)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17N3O4/c14-9(6-10(15)17)11(18)13(16,12(19)20)7-8-4-2-1-3-5-8/h1-5,9H,6-7,14,16H2,(H2,15,17)(H,19,20)
InChIKeyQJPQULGSYRJUGJ-UHFFFAOYSA-N
XLogP-1.22
TPSA149.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride
CID 174308229
(2R)-2,3-diamino-2-benzyl-3-oxopropanoic acid
CID 62705603
(3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride
CID 142646010
2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride
CID 140515646
2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid
CID 67130810
(2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 69285678
(2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride
CID 67791111
(2R)-2-amino-2-fluoro-3-phenylpropanoic acid
CID 54456970
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
(2R)-2-amino-2-chloro-3-phenylpropanoic acid
CID 21116120
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174518472

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid?
The IUPAC name of 2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid (CID 174352242) is 2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid.
What is the SMILES notation for 2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid?
The canonical SMILES for 2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid is NC(=O)CC(N)C(=O)C(N)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid?
The InChIKey is QJPQULGSYRJUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-9(6-10(15)17)11(18)13(16,12(19)20)7-8-4-2-1-3-5-8/h1-5,9H,6-7,14,16H2,(H2,15,17)(H,19,20).
What are the key properties of 2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid?
2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid has a molecular weight of 279.30 g/mol, XLogP of -1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid is sourced from PubChem (CID 174352242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).