4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid

C12H24N2O3 — CID 90278241

IUPAC4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCCCCCCN
InChIInChI=1S/C12H24N2O3/c1-9(10(2)12(16)17)11(15)14-8-6-4-3-5-7-13/h9-10H,3-8,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGWXNNPBTCMWZRG-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.98
Rot. Bonds9

About 4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid

4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 90278241) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID90278241
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCCCCCCN
InChIInChI=1S/C12H24N2O3/c1-9(10(2)12(16)17)11(15)14-8-6-4-3-5-7-13/h9-10H,3-8,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGWXNNPBTCMWZRG-UHFFFAOYSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid 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

4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 56942187
N-(7-aminoheptyl)-2-methylpropanamide
CID 89281092
4-(4-hydroxypentylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 106120319
2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid
CID 106003621
4-[3-(ethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498046
(2R,3S,4S,5S)-6-(4-aminobutylamino)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 10564681
(2S)-N-(5-aminopentyl)-3-methoxy-2-methylpropanamide
CID 170069625
hexane-1,6-diamine;2-methylpropanoic acid
CID 21426939
4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496269
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
(2S)-2-(4-aminobutylamino)propanoic acid
CID 45082347

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid (CID 90278241) is 4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)NCCCCCCN.
What is the InChIKey of 4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is GWXNNPBTCMWZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-9(10(2)12(16)17)11(15)14-8-6-4-3-5-7-13/h9-10H,3-8,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid?
4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 90278241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).