4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid

C14H27NO6 — CID 59875895

IUPAC4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid
SMILESO=C(O)CCCN(CCCC(=O)O)CC(O)CCCCO
InChIInChI=1S/C14H27NO6/c16-10-2-1-5-12(17)11-15(8-3-6-13(18)19)9-4-7-14(20)21/h12,16-17H,1-11H2,(H,18,19)(H,20,21)
InChIKeyYSQNUEVDYBMWTK-UHFFFAOYSA-N
MW305.37 g/mol
LogP0.54
Rot. Bonds14

About 4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid

4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid (PubChem CID 59875895) has the molecular formula C14H27NO6 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid
PubChem CID59875895
Molecular FormulaC14H27NO6
Molecular Weight305.37 g/mol
Exact Mass305.18
IUPAC Name4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid
SMILESO=C(O)CCCN(CCCC(=O)O)CC(O)CCCCO
InChIInChI=1S/C14H27NO6/c16-10-2-1-5-12(17)11-15(8-3-6-13(18)19)9-4-7-14(20)21/h12,16-17H,1-11H2,(H,18,19)(H,20,21)
InChIKeyYSQNUEVDYBMWTK-UHFFFAOYSA-N
XLogP0.54
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
(9S)-9,18-dihydroxyoctadecanoic acid
CID 163000133
3-[2-hydroxyethyl-[(2R)-2-hydroxytetradecyl]amino]propanoic acid
CID 99119531
4,12-dihydroxydodecanoic acid
CID 90020174
3-[bis(2-hydroxydecyl)amino]propanoic acid
CID 164829125
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752
8-(diethylamino)octane-1,7-diol
CID 19030812
bis(hexanedioic acid);hexane-1,5-diol
CID 159262275
decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid?
The IUPAC name of 4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid (CID 59875895) is 4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid.
What is the SMILES notation for 4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid?
The canonical SMILES for 4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid is O=C(O)CCCN(CCCC(=O)O)CC(O)CCCCO.
What is the InChIKey of 4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid?
The InChIKey is YSQNUEVDYBMWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO6/c16-10-2-1-5-12(17)11-15(8-3-6-13(18)19)9-4-7-14(20)21/h12,16-17H,1-11H2,(H,18,19)(H,20,21).
What are the key properties of 4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid?
4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid has a molecular weight of 305.37 g/mol, XLogP of 0.54, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxypropyl(2,6-dihydroxyhexyl)amino]butanoic acid is sourced from PubChem (CID 59875895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).