pentan-3-yl (2S)-2,6-diaminohexanoate

C11H24N2O2 — CID 151791737

IUPACpentan-3-yl (2S)-2,6-diaminohexanoate
SMILESCCC(CC)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C11H24N2O2/c1-3-9(4-2)15-11(14)10(13)7-5-6-8-12/h9-10H,3-8,12-13H2,1-2H3/t10-/m0/s1
InChIKeyRWTIRHUAUJKJDM-JTQLQIEISA-N
MW216.32 g/mol
LogP1.17
Rot. Bonds8

About pentan-3-yl (2S)-2,6-diaminohexanoate

pentan-3-yl (2S)-2,6-diaminohexanoate (PubChem CID 151791737) has the molecular formula C11H24N2O2 and a molecular weight of 216.32 g/mol. Its IUPAC name is pentan-3-yl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Namepentan-3-yl (2S)-2,6-diaminohexanoate
PubChem CID151791737
Molecular FormulaC11H24N2O2
Molecular Weight216.32 g/mol
Exact Mass216.18
IUPAC Namepentan-3-yl (2S)-2,6-diaminohexanoate
SMILESCCC(CC)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C11H24N2O2/c1-3-9(4-2)15-11(14)10(13)7-5-6-8-12/h9-10H,3-8,12-13H2,1-2H3/t10-/m0/s1
InChIKeyRWTIRHUAUJKJDM-JTQLQIEISA-N
XLogP1.17
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride
CID 173222742
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
1,6-diaminohexyl (2S)-2,6-diaminohexanoate
CID 57063543
hexadecan-2-yl (2S)-2,6-diaminohexanoate
CID 56638028
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
amino (2S)-2,6-diaminohexanoate
CID 18651785
(3R)-3-[(2S)-2,6-diaminohexanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 162337925
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (2S)-2,6-diaminohexanoate?
The IUPAC name of pentan-3-yl (2S)-2,6-diaminohexanoate (CID 151791737) is pentan-3-yl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for pentan-3-yl (2S)-2,6-diaminohexanoate?
The canonical SMILES for pentan-3-yl (2S)-2,6-diaminohexanoate is CCC(CC)OC(=O)[C@@H](N)CCCCN.
What is the InChIKey of pentan-3-yl (2S)-2,6-diaminohexanoate?
The InChIKey is RWTIRHUAUJKJDM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H24N2O2/c1-3-9(4-2)15-11(14)10(13)7-5-6-8-12/h9-10H,3-8,12-13H2,1-2H3/t10-/m0/s1.
What are the key properties of pentan-3-yl (2S)-2,6-diaminohexanoate?
pentan-3-yl (2S)-2,6-diaminohexanoate has a molecular weight of 216.32 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 151791737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).