2-(butoxycarbonylamino)octanoic acid

C13H25NO4 — CID 87548518

IUPAC2-(butoxycarbonylamino)octanoic acid
SMILESCCCCCCC(NC(=O)OCCCC)C(=O)O
InChIInChI=1S/C13H25NO4/c1-3-5-7-8-9-11(12(15)16)14-13(17)18-10-6-4-2/h11H,3-10H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyOYLHFMKGZMCRFO-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.94
Rot. Bonds10

About 2-(butoxycarbonylamino)octanoic acid

2-(butoxycarbonylamino)octanoic acid (PubChem CID 87548518) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)octanoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)octanoic acid
PubChem CID87548518
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2-(butoxycarbonylamino)octanoic acid
SMILESCCCCCCC(NC(=O)OCCCC)C(=O)O
InChIInChI=1S/C13H25NO4/c1-3-5-7-8-9-11(12(15)16)14-13(17)18-10-6-4-2/h11H,3-10H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyOYLHFMKGZMCRFO-UHFFFAOYSA-N
XLogP2.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
(2S)-2-(2-trimethylsilylethoxycarbonylamino)octanoic acid
CID 162340818
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid
CID 175393915
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid
CID 73350152
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid
CID 118383865

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)octanoic acid?
The IUPAC name of 2-(butoxycarbonylamino)octanoic acid (CID 87548518) is 2-(butoxycarbonylamino)octanoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)octanoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)octanoic acid is CCCCCCC(NC(=O)OCCCC)C(=O)O.
What is the InChIKey of 2-(butoxycarbonylamino)octanoic acid?
The InChIKey is OYLHFMKGZMCRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-3-5-7-8-9-11(12(15)16)14-13(17)18-10-6-4-2/h11H,3-10H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-(butoxycarbonylamino)octanoic acid?
2-(butoxycarbonylamino)octanoic acid has a molecular weight of 259.35 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)octanoic acid is sourced from PubChem (CID 87548518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).