2,6-diamino-6-methyl-5,7-dioxoheptanoic acid

C8H14N2O4 — CID 173288800

IUPAC2,6-diamino-6-methyl-5,7-dioxoheptanoic acid
SMILESCC(N)(C=O)C(=O)CCC(N)C(=O)O
InChIInChI=1S/C8H14N2O4/c1-8(10,4-11)6(12)3-2-5(9)7(13)14/h4-5H,2-3,9-10H2,1H3,(H,13,14)
InChIKeyGCJDSJRYTDYNMU-UHFFFAOYSA-N
MW202.21 g/mol
LogP-1.34
Rot. Bonds6

About 2,6-diamino-6-methyl-5,7-dioxoheptanoic acid

2,6-diamino-6-methyl-5,7-dioxoheptanoic acid (PubChem CID 173288800) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2,6-diamino-6-methyl-5,7-dioxoheptanoic acid.

Molecular Properties

Compound Name2,6-diamino-6-methyl-5,7-dioxoheptanoic acid
PubChem CID173288800
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name2,6-diamino-6-methyl-5,7-dioxoheptanoic acid
SMILESCC(N)(C=O)C(=O)CCC(N)C(=O)O
InChIInChI=1S/C8H14N2O4/c1-8(10,4-11)6(12)3-2-5(9)7(13)14/h4-5H,2-3,9-10H2,1H3,(H,13,14)
InChIKeyGCJDSJRYTDYNMU-UHFFFAOYSA-N
XLogP-1.34
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6,6-dimethyl-5-oxooctanoic acid
CID 126684386
(2S)-2,5,5-triaminohexanoic acid
CID 178040033
(2R)-2-aminopentanedioic acid;formamide
CID 87175197
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminopentanedioic acid;N,N-dimethylformamide
CID 174735498
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
(2S,6S)-2,6-diamino-2-but-2-ynyl-3-oxoheptanedioic acid
CID 169409392
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-6-methyl-5,7-dioxoheptanoic acid?
The IUPAC name of 2,6-diamino-6-methyl-5,7-dioxoheptanoic acid (CID 173288800) is 2,6-diamino-6-methyl-5,7-dioxoheptanoic acid.
What is the SMILES notation for 2,6-diamino-6-methyl-5,7-dioxoheptanoic acid?
The canonical SMILES for 2,6-diamino-6-methyl-5,7-dioxoheptanoic acid is CC(N)(C=O)C(=O)CCC(N)C(=O)O.
What is the InChIKey of 2,6-diamino-6-methyl-5,7-dioxoheptanoic acid?
The InChIKey is GCJDSJRYTDYNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-8(10,4-11)6(12)3-2-5(9)7(13)14/h4-5H,2-3,9-10H2,1H3,(H,13,14).
What are the key properties of 2,6-diamino-6-methyl-5,7-dioxoheptanoic acid?
2,6-diamino-6-methyl-5,7-dioxoheptanoic acid has a molecular weight of 202.21 g/mol, XLogP of -1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-6-methyl-5,7-dioxoheptanoic acid is sourced from PubChem (CID 173288800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).