(2S)-2-(hexanoylamino)hexanoic acid

C12H23NO3 — CID 22214794

IUPAC(2S)-2-(hexanoylamino)hexanoic acid
SMILESCCCCCC(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C12H23NO3/c1-3-5-7-9-11(14)13-10(12(15)16)8-6-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyUAAQMXCVEKGQJZ-JTQLQIEISA-N
MW229.32 g/mol
LogP2.33
Rot. Bonds9

About (2S)-2-(hexanoylamino)hexanoic acid

(2S)-2-(hexanoylamino)hexanoic acid (PubChem CID 22214794) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2S)-2-(hexanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(hexanoylamino)hexanoic acid
PubChem CID22214794
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2S)-2-(hexanoylamino)hexanoic acid
SMILESCCCCCC(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C12H23NO3/c1-3-5-7-9-11(14)13-10(12(15)16)8-6-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyUAAQMXCVEKGQJZ-JTQLQIEISA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
2-(7-methyloctanoylamino)hexanoic acid
CID 118160586
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
2-(4-hydroxybutanoylamino)heptanoic acid
CID 170404241
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexanoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(hexanoylamino)hexanoic acid (CID 22214794) is (2S)-2-(hexanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(hexanoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(hexanoylamino)hexanoic acid is CCCCCC(=O)N[C@@H](CCCC)C(=O)O.
What is the InChIKey of (2S)-2-(hexanoylamino)hexanoic acid?
The InChIKey is UAAQMXCVEKGQJZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-5-7-9-11(14)13-10(12(15)16)8-6-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(hexanoylamino)hexanoic acid?
(2S)-2-(hexanoylamino)hexanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexanoylamino)hexanoic acid is sourced from PubChem (CID 22214794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).