2-aminohexanoic acid;2,6-diaminohexanoic acid

C12H27N3O4 — CID 22006143

IUPAC2-aminohexanoic acid;2,6-diaminohexanoic acid
SMILESCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N2O2.C6H13NO2/c7-4-2-1-3-5(8)6(9)10;1-2-3-4-5(7)6(8)9/h5H,1-4,7-8H2,(H,9,10);5H,2-4,7H2,1H3,(H,8,9)
InChIKeySIMUVCHIHLTYEF-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.12
Rot. Bonds9

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

2-aminohexanoic acid;2,6-diaminohexanoic acid (PubChem CID 22006143) has the molecular formula C12H27N3O4 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-aminohexanoic acid;2,6-diaminohexanoic acid.

Molecular Properties

Compound Name2-aminohexanoic acid;2,6-diaminohexanoic acid
PubChem CID22006143
Molecular FormulaC12H27N3O4
Molecular Weight277.37 g/mol
Exact Mass277.20
IUPAC Name2-aminohexanoic acid;2,6-diaminohexanoic acid
SMILESCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N2O2.C6H13NO2/c7-4-2-1-3-5(8)6(9)10;1-2-3-4-5(7)6(8)9/h5H,1-4,7-8H2,(H,9,10);5H,2-4,7H2,1H3,(H,8,9)
InChIKeySIMUVCHIHLTYEF-UHFFFAOYSA-N
XLogP0.12
TPSA152.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
1-chloropentane;(2S)-2,6-diaminohexanoic acid
CID 174996013
(2S)-2,6-diaminohexanoic acid;tetrabutylazanium
CID 87083291
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
2,13-diaminotridecanoic acid
CID 141414897
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
2,6-diaminohexanoic acid;titanium
CID 174642581
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
CID 158432126
CID 158432126

Frequently Asked Questions

What is the IUPAC name of 2-aminohexanoic acid;2,6-diaminohexanoic acid?
The IUPAC name of 2-aminohexanoic acid;2,6-diaminohexanoic acid (CID 22006143) is 2-aminohexanoic acid;2,6-diaminohexanoic acid.
What is the SMILES notation for 2-aminohexanoic acid;2,6-diaminohexanoic acid?
The canonical SMILES for 2-aminohexanoic acid;2,6-diaminohexanoic acid is CCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2-aminohexanoic acid;2,6-diaminohexanoic acid?
The InChIKey is SIMUVCHIHLTYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C6H13NO2/c7-4-2-1-3-5(8)6(9)10;1-2-3-4-5(7)6(8)9/h5H,1-4,7-8H2,(H,9,10);5H,2-4,7H2,1H3,(H,8,9).
What are the key properties of 2-aminohexanoic acid;2,6-diaminohexanoic acid?
2-aminohexanoic acid;2,6-diaminohexanoic acid has a molecular weight of 277.37 g/mol, XLogP of 0.12, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminohexanoic acid;2,6-diaminohexanoic acid is sourced from PubChem (CID 22006143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).