2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid

C15H30N2O3 — CID 87610154

IUPAC2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid
SMILESCCCC(C)CCC(CN(N)C(=O)CC(C)C)C(=O)O
InChIInChI=1S/C15H30N2O3/c1-5-6-12(4)7-8-13(15(19)20)10-17(16)14(18)9-11(2)3/h11-13H,5-10,16H2,1-4H3,(H,19,20)
InChIKeyFQVRLOONZOAFHM-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.65
Rot. Bonds10

About 2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid

2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid (PubChem CID 87610154) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid.

Molecular Properties

Compound Name2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid
PubChem CID87610154
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid
SMILESCCCC(C)CCC(CN(N)C(=O)CC(C)C)C(=O)O
InChIInChI=1S/C15H30N2O3/c1-5-6-12(4)7-8-13(15(19)20)10-17(16)14(18)9-11(2)3/h11-13H,5-10,16H2,1-4H3,(H,19,20)
InChIKeyFQVRLOONZOAFHM-UHFFFAOYSA-N
XLogP2.65
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic 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

2-[[methyl(propan-2-yl)amino]methyl]pentanoic acid
CID 54475032
2-aminoacetic acid;4-methylheptane
CID 143106228
2-[[ethyl(propan-2-yl)amino]methyl]pentanoic acid
CID 150761087
3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid
CID 87609990
(2R,5R)-2-(aminomethyl)-5-methylheptanoic acid
CID 142755438
2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid
CID 142270027
(2R)-2-[methyl-[(3R)-3-methylhexanoyl]amino]propanoic acid
CID 97233974
2-(2,4,6-trimethylnonyl)butanedioic acid
CID 89474289
(3R)-N,N,3-trimethylhexanamide
CID 170848594
carbanide;2-[[methyl(oxomethyl)amino]methyl]pentanoic acid;vanadium(2+)
CID 59610445
5-[amino(carbamoyl)amino]-2-[[amino(carbamoyl)amino]methyl]pentanoic acid;dihydrochloride
CID 174417262
(2S)-2-propylbutanedioic acid
CID 12648185

Frequently Asked Questions

What is the IUPAC name of 2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid?
The IUPAC name of 2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid (CID 87610154) is 2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid.
What is the SMILES notation for 2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid?
The canonical SMILES for 2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid is CCCC(C)CCC(CN(N)C(=O)CC(C)C)C(=O)O.
What is the InChIKey of 2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid?
The InChIKey is FQVRLOONZOAFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-5-6-12(4)7-8-13(15(19)20)10-17(16)14(18)9-11(2)3/h11-13H,5-10,16H2,1-4H3,(H,19,20).
What are the key properties of 2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid?
2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid has a molecular weight of 286.42 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino(3-methylbutanoyl)amino]methyl]-5-methyloctanoic acid is sourced from PubChem (CID 87610154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).