hexadecan-2-yl (2S)-2,6-diaminohexanoate

C22H46N2O2 — CID 56638028

IUPAChexadecan-2-yl (2S)-2,6-diaminohexanoate
SMILESCCCCCCCCCCCCCCC(C)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C22H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(2)26-22(25)21(24)18-15-16-19-23/h20-21H,3-19,23-24H2,1-2H3/t20?,21-/m0/s1
InChIKeyULHINSNCWJFDKX-LBAQZLPGSA-N
MW370.62 g/mol
LogP5.47
Rot. Bonds19

About hexadecan-2-yl (2S)-2,6-diaminohexanoate

hexadecan-2-yl (2S)-2,6-diaminohexanoate (PubChem CID 56638028) has the molecular formula C22H46N2O2 and a molecular weight of 370.62 g/mol. Its IUPAC name is hexadecan-2-yl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Namehexadecan-2-yl (2S)-2,6-diaminohexanoate
PubChem CID56638028
Molecular FormulaC22H46N2O2
Molecular Weight370.62 g/mol
Exact Mass370.36
IUPAC Namehexadecan-2-yl (2S)-2,6-diaminohexanoate
SMILESCCCCCCCCCCCCCCC(C)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C22H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(2)26-22(25)21(24)18-15-16-19-23/h20-21H,3-19,23-24H2,1-2H3/t20?,21-/m0/s1
InChIKeyULHINSNCWJFDKX-LBAQZLPGSA-N
XLogP5.47
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 55.47
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

decan-2-yl 8-aminooctanoate
CID 15889565
undecan-2-yl 6-aminohexanoate
CID 11324717
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
(5R)-1,5-diamino-7-methyltridecan-6-one
CID 129100220
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
decan-2-yl 2-hydroxypropanoate
CID 118918104
1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride
CID 173222742
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
pentan-3-yl (2S)-2,6-diaminohexanoate
CID 151791737

Frequently Asked Questions

What is the IUPAC name of hexadecan-2-yl (2S)-2,6-diaminohexanoate?
The IUPAC name of hexadecan-2-yl (2S)-2,6-diaminohexanoate (CID 56638028) is hexadecan-2-yl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for hexadecan-2-yl (2S)-2,6-diaminohexanoate?
The canonical SMILES for hexadecan-2-yl (2S)-2,6-diaminohexanoate is CCCCCCCCCCCCCCC(C)OC(=O)[C@@H](N)CCCCN.
What is the InChIKey of hexadecan-2-yl (2S)-2,6-diaminohexanoate?
The InChIKey is ULHINSNCWJFDKX-LBAQZLPGSA-N. The full InChI is InChI=1S/C22H46N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20(2)26-22(25)21(24)18-15-16-19-23/h20-21H,3-19,23-24H2,1-2H3/t20?,21-/m0/s1.
What are the key properties of hexadecan-2-yl (2S)-2,6-diaminohexanoate?
hexadecan-2-yl (2S)-2,6-diaminohexanoate has a molecular weight of 370.62 g/mol, XLogP of 5.47, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-2-yl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 56638028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).