2-[2-carboxyethyl(hexyl)amino]pentanoic acid

C14H27NO4 — CID 82328380

IUPAC2-[2-carboxyethyl(hexyl)amino]pentanoic acid
SMILESCCCCCCN(CCC(=O)O)C(CCC)C(=O)O
InChIInChI=1S/C14H27NO4/c1-3-5-6-7-10-15(11-9-13(16)17)12(8-4-2)14(18)19/h12H,3-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKMFGTEBXKKUAPU-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.60
Rot. Bonds12

About 2-[2-carboxyethyl(hexyl)amino]pentanoic acid

2-[2-carboxyethyl(hexyl)amino]pentanoic acid (PubChem CID 82328380) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is 2-[2-carboxyethyl(hexyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[2-carboxyethyl(hexyl)amino]pentanoic acid
PubChem CID82328380
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name2-[2-carboxyethyl(hexyl)amino]pentanoic acid
SMILESCCCCCCN(CCC(=O)O)C(CCC)C(=O)O
InChIInChI=1S/C14H27NO4/c1-3-5-6-7-10-15(11-9-13(16)17)12(8-4-2)14(18)19/h12H,3-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKMFGTEBXKKUAPU-UHFFFAOYSA-N
XLogP2.60
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.60
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

2-(didecylamino)pentanoic acid
CID 101314079
2-[di(tridecyl)amino]pentanoic acid
CID 101314139
(2S)-5-amino-2-[butyl(dodecyl)amino]-5-oxopentanoic acid
CID 150171158
CID 175857713
CID 175857713
2-[2-carboxyethyl(2-oxopropyl)amino]pentanoic acid
CID 82329130
(2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid
CID 158745889
2-(dihexylamino)-3-hydroxypropanoic acid
CID 175360727
4-[di(henicosyl)amino]pentanoic acid
CID 101314309
4-[di(nonyl)amino]pentanoic acid
CID 101314069
4-(dioctylamino)pentanoic acid
CID 101313470
4-[di(docosyl)amino]pentanoic acid
CID 101314329
2-(dipentylamino)-5-oxopentanoic acid
CID 19977200

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxyethyl(hexyl)amino]pentanoic acid?
The IUPAC name of 2-[2-carboxyethyl(hexyl)amino]pentanoic acid (CID 82328380) is 2-[2-carboxyethyl(hexyl)amino]pentanoic acid.
What is the SMILES notation for 2-[2-carboxyethyl(hexyl)amino]pentanoic acid?
The canonical SMILES for 2-[2-carboxyethyl(hexyl)amino]pentanoic acid is CCCCCCN(CCC(=O)O)C(CCC)C(=O)O.
What is the InChIKey of 2-[2-carboxyethyl(hexyl)amino]pentanoic acid?
The InChIKey is KMFGTEBXKKUAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-3-5-6-7-10-15(11-9-13(16)17)12(8-4-2)14(18)19/h12H,3-11H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-carboxyethyl(hexyl)amino]pentanoic acid?
2-[2-carboxyethyl(hexyl)amino]pentanoic acid has a molecular weight of 273.37 g/mol, XLogP of 2.60, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxyethyl(hexyl)amino]pentanoic acid is sourced from PubChem (CID 82328380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).