hexadecyl (2S)-2-aminohexanoate

C22H45NO2 — CID 10808138

IUPAChexadecyl (2S)-2-aminohexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CCCC
InChIInChI=1S/C22H45NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-22(24)21(23)19-6-4-2/h21H,3-20,23H2,1-2H3/t21-/m0/s1
InChIKeyOXQRFKXYAUYLJC-NRFANRHFSA-N
MW355.61 g/mol
LogP6.53
Rot. Bonds19

About hexadecyl (2S)-2-aminohexanoate

hexadecyl (2S)-2-aminohexanoate (PubChem CID 10808138) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is hexadecyl (2S)-2-aminohexanoate.

Molecular Properties

Compound Namehexadecyl (2S)-2-aminohexanoate
PubChem CID10808138
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Namehexadecyl (2S)-2-aminohexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CCCC
InChIInChI=1S/C22H45NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-22(24)21(23)19-6-4-2/h21H,3-20,23H2,1-2H3/t21-/m0/s1
InChIKeyOXQRFKXYAUYLJC-NRFANRHFSA-N
XLogP6.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-aminododecanoate
CID 175586127
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
hexyl 2-amino-4-methoxybutanoate
CID 62478651
dihexyl (2R)-2-aminopentanedioate
CID 87498981
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
decyl 2-aminobutanoate
CID 5124907

Frequently Asked Questions

What is the IUPAC name of hexadecyl (2S)-2-aminohexanoate?
The IUPAC name of hexadecyl (2S)-2-aminohexanoate (CID 10808138) is hexadecyl (2S)-2-aminohexanoate.
What is the SMILES notation for hexadecyl (2S)-2-aminohexanoate?
The canonical SMILES for hexadecyl (2S)-2-aminohexanoate is CCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CCCC.
What is the InChIKey of hexadecyl (2S)-2-aminohexanoate?
The InChIKey is OXQRFKXYAUYLJC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H45NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-22(24)21(23)19-6-4-2/h21H,3-20,23H2,1-2H3/t21-/m0/s1.
What are the key properties of hexadecyl (2S)-2-aminohexanoate?
hexadecyl (2S)-2-aminohexanoate has a molecular weight of 355.61 g/mol, XLogP of 6.53, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (2S)-2-aminohexanoate is sourced from PubChem (CID 10808138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).