2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid

C12H25N3O3 — CID 4682588

IUPAC2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyATIPDCIQTUXABX-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.06
Rot. Bonds9

About 2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid

2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid (PubChem CID 4682588) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid
PubChem CID4682588
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyATIPDCIQTUXABX-UHFFFAOYSA-N
XLogP0.06
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
CID 56845970
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44817101
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18306476
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18306357
(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 175926003
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18306770
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18304102
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18306351
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18308854
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18306575
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18306807
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18302710

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid?
The IUPAC name of 2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid (CID 4682588) is 2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid is CC(C)CC(NC(=O)C(N)CCCCN)C(=O)O.
What is the InChIKey of 2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid?
The InChIKey is ATIPDCIQTUXABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid?
2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.06, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 4682588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).