decyl 2-aminobutanoate

C14H29NO2 — CID 5124907

IUPACdecyl 2-aminobutanoate
SMILESCCCCCCCCCCOC(=O)C(N)CC
InChIInChI=1S/C14H29NO2/c1-3-5-6-7-8-9-10-11-12-17-14(16)13(15)4-2/h13H,3-12,15H2,1-2H3
InChIKeySVNJSMWFPUOIBO-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.41
Rot. Bonds11

About decyl 2-aminobutanoate

decyl 2-aminobutanoate (PubChem CID 5124907) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is decyl 2-aminobutanoate.

Molecular Properties

Compound Namedecyl 2-aminobutanoate
PubChem CID5124907
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Namedecyl 2-aminobutanoate
SMILESCCCCCCCCCCOC(=O)C(N)CC
InChIInChI=1S/C14H29NO2/c1-3-5-6-7-8-9-10-11-12-17-14(16)13(15)4-2/h13H,3-12,15H2,1-2H3
InChIKeySVNJSMWFPUOIBO-UHFFFAOYSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.41
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

hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
heptyl 2-amino-3-hydroxypropanoate
CID 14657672
dodecyl 2-aminododecanoate
CID 175586127
octyl 2-amino-3-selanylpropanoate
CID 174807396
dodecyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride
CID 146680818
heptadecyl (2S)-2-amino-4-methylpentanoate
CID 54540709
dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate
CID 87067538
hexyl 2-amino-4-oxopentanoate
CID 87214543
tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate
CID 87067537
(3S)-3-amino-4-hexoxy-4-oxobutanoate
CID 71371334

Frequently Asked Questions

What is the IUPAC name of decyl 2-aminobutanoate?
The IUPAC name of decyl 2-aminobutanoate (CID 5124907) is decyl 2-aminobutanoate.
What is the SMILES notation for decyl 2-aminobutanoate?
The canonical SMILES for decyl 2-aminobutanoate is CCCCCCCCCCOC(=O)C(N)CC.
What is the InChIKey of decyl 2-aminobutanoate?
The InChIKey is SVNJSMWFPUOIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-3-5-6-7-8-9-10-11-12-17-14(16)13(15)4-2/h13H,3-12,15H2,1-2H3.
What are the key properties of decyl 2-aminobutanoate?
decyl 2-aminobutanoate has a molecular weight of 243.39 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-aminobutanoate is sourced from PubChem (CID 5124907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).