2-(6-aminohexanoylamino)-3-methylbutanoic acid

C11H22N2O3 — CID 61157155

IUPAC2-(6-aminohexanoylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCCCCN)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-8(2)10(11(15)16)13-9(14)6-4-3-5-7-12/h8,10H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyXEHOMOVGLMNNDX-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.73
Rot. Bonds8

About 2-(6-aminohexanoylamino)-3-methylbutanoic acid

2-(6-aminohexanoylamino)-3-methylbutanoic acid (PubChem CID 61157155) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(6-aminohexanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(6-aminohexanoylamino)-3-methylbutanoic acid
PubChem CID61157155
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name2-(6-aminohexanoylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCCCCN)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-8(2)10(11(15)16)13-9(14)6-4-3-5-7-12/h8,10H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyXEHOMOVGLMNNDX-UHFFFAOYSA-N
XLogP0.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
CID 43707609
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
7-amino-N-(3-methylbutan-2-yl)heptanamide;hydrochloride
CID 119678384
7-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]heptanamide
CID 79250170
2-[11-[hydroxy(dimethyl)silyl]undecanoylamino]-3-methylbutanoic acid
CID 71319242
(2S)-2-[(5-amino-4-methylpentanoyl)amino]-3-methylbutanoic acid
CID 82010947
2-[(6-aminohexanoylamino)methyl]-3-methylbutanoic acid
CID 65224486

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminohexanoylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(6-aminohexanoylamino)-3-methylbutanoic acid (CID 61157155) is 2-(6-aminohexanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(6-aminohexanoylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(6-aminohexanoylamino)-3-methylbutanoic acid is CC(C)C(NC(=O)CCCCCN)C(=O)O.
What is the InChIKey of 2-(6-aminohexanoylamino)-3-methylbutanoic acid?
The InChIKey is XEHOMOVGLMNNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-8(2)10(11(15)16)13-9(14)6-4-3-5-7-12/h8,10H,3-7,12H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(6-aminohexanoylamino)-3-methylbutanoic acid?
2-(6-aminohexanoylamino)-3-methylbutanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminohexanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 61157155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).