2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid

C14H26N2O4 — CID 101286155

IUPAC2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid
SMILESC/C=C/CCCCC(=O)NCN(CC(=O)O)CC(C)O
InChIInChI=1S/C14H26N2O4/c1-3-4-5-6-7-8-13(18)15-11-16(9-12(2)17)10-14(19)20/h3-4,12,17H,5-11H2,1-2H3,(H,15,18)(H,19,20)/b4-3+
InChIKeyQVTBIUDZIABYCU-ONEGZZNKSA-N
MW286.37 g/mol
LogP0.96
Rot. Bonds11

About 2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid

2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid (PubChem CID 101286155) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid
PubChem CID101286155
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid
SMILESC/C=C/CCCCC(=O)NCN(CC(=O)O)CC(C)O
InChIInChI=1S/C14H26N2O4/c1-3-4-5-6-7-8-13(18)15-11-16(9-12(2)17)10-14(19)20/h3-4,12,17H,5-11H2,1-2H3,(H,15,18)(H,19,20)/b4-3+
InChIKeyQVTBIUDZIABYCU-ONEGZZNKSA-N
XLogP0.96
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide
CID 101285841
2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid
CID 101286449
calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate
CID 101286319
2-[carboxymethyl(2-hydroxypropyl)amino]acetic acid;manganese;trihydrate
CID 58773320
N,N'-bis(2-hydroxypropyl)octadec-9-enediamide
CID 76514668
(E)-N-[1-[ethyl-[2-[[(E)-oct-6-enoyl]amino]propyl]amino]propan-2-yl]oct-6-enamide
CID 102116556
N,N'-bis[(E)-dec-8-enyl]hexanediamide
CID 101279972
N,N'-bis[(E)-undec-9-enyl]hexanediamide
CID 101279982
calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
CID 101286435
(E)-N-[[ethyl(9-hydroxynonyl)amino]methyl]hept-5-enamide
CID 101274768
(E)-N-[[ethyl(8-hydroxyoctyl)amino]methyl]hept-5-enamide
CID 101274750
(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-7-enoyl]amino]propyl]amino]propan-2-yl]non-7-enamide
CID 101285828

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid?
The IUPAC name of 2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid (CID 101286155) is 2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid?
The canonical SMILES for 2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid is C/C=C/CCCCC(=O)NCN(CC(=O)O)CC(C)O.
What is the InChIKey of 2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid?
The InChIKey is QVTBIUDZIABYCU-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-3-4-5-6-7-8-13(18)15-11-16(9-12(2)17)10-14(19)20/h3-4,12,17H,5-11H2,1-2H3,(H,15,18)(H,19,20)/b4-3+.
What are the key properties of 2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid?
2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid has a molecular weight of 286.37 g/mol, XLogP of 0.96, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid is sourced from PubChem (CID 101286155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).