2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid

C12H26N2O4 — CID 87316835

IUPAC2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid
SMILESCCC(C)(C)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N2O2.C6H12O2/c7-4-2-1-3-5(8)6(9)10;1-4-6(2,3)5(7)8/h5H,1-4,7-8H2,(H,9,10);4H2,1-3H3,(H,7,8)
InChIKeyIFRCLQFEWPTXJB-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.03
Rot. Bonds7

About 2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid

2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid (PubChem CID 87316835) has the molecular formula C12H26N2O4 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid
PubChem CID87316835
Molecular FormulaC12H26N2O4
Molecular Weight262.35 g/mol
Exact Mass262.19
IUPAC Name2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid
SMILESCCC(C)(C)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N2O2.C6H12O2/c7-4-2-1-3-5(8)6(9)10;1-4-6(2,3)5(7)8/h5H,1-4,7-8H2,(H,9,10);4H2,1-3H3,(H,7,8)
InChIKeyIFRCLQFEWPTXJB-UHFFFAOYSA-N
XLogP1.03
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.03
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

2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
(5S)-5,9-diamino-3,3-dimethylnonan-4-one
CID 166782124
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid?
The IUPAC name of 2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid (CID 87316835) is 2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid.
What is the SMILES notation for 2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid?
The canonical SMILES for 2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid is CCC(C)(C)C(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid?
The InChIKey is IFRCLQFEWPTXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C6H12O2/c7-4-2-1-3-5(8)6(9)10;1-4-6(2,3)5(7)8/h5H,1-4,7-8H2,(H,9,10);4H2,1-3H3,(H,7,8).
What are the key properties of 2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid?
2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.03, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid is sourced from PubChem (CID 87316835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).