5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid

C16H31NO4 — CID 20678062

IUPAC5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid
SMILESCC(C)CCCN(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C16H31NO4/c1-14(2)8-7-13-17(11-5-3-9-15(18)19)12-6-4-10-16(20)21/h14H,3-13H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCIMDJLIQMAJUSP-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.23
Rot. Bonds14

About 5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid

5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid (PubChem CID 20678062) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid
PubChem CID20678062
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid
SMILESCC(C)CCCN(CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C16H31NO4/c1-14(2)8-7-13-17(11-5-3-9-15(18)19)12-6-4-10-16(20)21/h14H,3-13H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCIMDJLIQMAJUSP-UHFFFAOYSA-N
XLogP3.23
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.23
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

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CID 12428149
2-(1-Methylpiperidin-4-yl)acetic acid
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CID 16769591
1-Ethylpiperidine-3-carboxylic acid hydrochloride
CID 45075038
2-(1-Ethylpiperidin-4-yl)acetic acid hydrochloride
CID 45595305
3-Carboxy-1,1-dimethylpiperidin-1-ium chloride
CID 44382203
4-Carboxybutyl(tripropyl)azanium chloride
CID 70686869
4-Carboxybutyl(triethyl)azanium chloride
CID 70688927
4-Carboxybutyl-diethyl-methylazanium chloride
CID 70693157
1-Ethylpiperidine-3-carboxylic acid
CID 22056640
4-Carboxy-N,N,N-trimethylbutan-1-aminium
CID 14274898
3-((Dimethylamino)methyl)cyclobutane-1-carboxylic acid hydrochloride
CID 154845873

Frequently Asked Questions

What is the IUPAC name of 5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid?
The IUPAC name of 5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid (CID 20678062) is 5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid.
What is the SMILES notation for 5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid?
The canonical SMILES for 5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid is CC(C)CCCN(CCCCC(=O)O)CCCCC(=O)O.
What is the InChIKey of 5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid?
The InChIKey is CIMDJLIQMAJUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-14(2)8-7-13-17(11-5-3-9-15(18)19)12-6-4-10-16(20)21/h14H,3-13H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid?
5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid has a molecular weight of 301.43 g/mol, XLogP of 3.23, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-carboxybutyl(4-methylpentyl)amino]pentanoic acid is sourced from PubChem (CID 20678062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).