hexyl 2-amino-4-methoxybutanoate

C11H23NO3 — CID 62478651

IUPAChexyl 2-amino-4-methoxybutanoate
SMILESCCCCCCOC(=O)C(N)CCOC
InChIInChI=1S/C11H23NO3/c1-3-4-5-6-8-15-11(13)10(12)7-9-14-2/h10H,3-9,12H2,1-2H3
InChIKeyPGSOEBOCORTZKH-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.47
Rot. Bonds9

About hexyl 2-amino-4-methoxybutanoate

hexyl 2-amino-4-methoxybutanoate (PubChem CID 62478651) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is hexyl 2-amino-4-methoxybutanoate.

Molecular Properties

Compound Namehexyl 2-amino-4-methoxybutanoate
PubChem CID62478651
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Namehexyl 2-amino-4-methoxybutanoate
SMILESCCCCCCOC(=O)C(N)CCOC
InChIInChI=1S/C11H23NO3/c1-3-4-5-6-8-15-11(13)10(12)7-9-14-2/h10H,3-9,12H2,1-2H3
InChIKeyPGSOEBOCORTZKH-UHFFFAOYSA-N
XLogP1.47
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
dodecyl 2-aminododecanoate
CID 175586127
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
decyl 2-aminobutanoate
CID 5124907
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
heptadecyl (2S)-2-amino-4-methylpentanoate
CID 54540709

Frequently Asked Questions

What is the IUPAC name of hexyl 2-amino-4-methoxybutanoate?
The IUPAC name of hexyl 2-amino-4-methoxybutanoate (CID 62478651) is hexyl 2-amino-4-methoxybutanoate.
What is the SMILES notation for hexyl 2-amino-4-methoxybutanoate?
The canonical SMILES for hexyl 2-amino-4-methoxybutanoate is CCCCCCOC(=O)C(N)CCOC.
What is the InChIKey of hexyl 2-amino-4-methoxybutanoate?
The InChIKey is PGSOEBOCORTZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-3-4-5-6-8-15-11(13)10(12)7-9-14-2/h10H,3-9,12H2,1-2H3.
What are the key properties of hexyl 2-amino-4-methoxybutanoate?
hexyl 2-amino-4-methoxybutanoate has a molecular weight of 217.31 g/mol, XLogP of 1.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-amino-4-methoxybutanoate is sourced from PubChem (CID 62478651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).