2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid

C18H30N2O6 — CID 102265606

IUPAC2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid
SMILESCCC1(C(=O)NCCCCC(NC(=O)C2(CC)COC2)C(=O)O)COC1
InChIInChI=1S/C18H30N2O6/c1-3-17(9-25-10-17)15(23)19-8-6-5-7-13(14(21)22)20-16(24)18(4-2)11-26-12-18/h13H,3-12H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyVHFFVAQKJDKVRI-UHFFFAOYSA-N
MW370.45 g/mol
LogP0.70
Rot. Bonds11

About 2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid

2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid (PubChem CID 102265606) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid
PubChem CID102265606
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Name2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid
SMILESCCC1(C(=O)NCCCCC(NC(=O)C2(CC)COC2)C(=O)O)COC1
InChIInChI=1S/C18H30N2O6/c1-3-17(9-25-10-17)15(23)19-8-6-5-7-13(14(21)22)20-16(24)18(4-2)11-26-12-18/h13H,3-12H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyVHFFVAQKJDKVRI-UHFFFAOYSA-N
XLogP0.70
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(carboxyamino)hexanoic acid
CID 23574348
2-[(4-ethylpiperidine-4-carbonyl)amino]-5-methoxypentanoic acid
CID 81077834
N-butyl-1-ethylcyclopropane-1-carboxamide;ethane
CID 171795822
(2R)-2,6-bis(carbamoylamino)hexanoic acid
CID 2512815
(2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid
CID 102087999
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2R)-2,6-bis[(2-hydroxyacetyl)amino]hexanoic acid
CID 124780506
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101267632
2,5-diacetamidopentanoic acid
CID 10398396
5-[(4-aminooxane-4-carbonyl)amino]-2-methylpentanoic acid
CID 112547775
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid?
The IUPAC name of 2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid (CID 102265606) is 2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid?
The canonical SMILES for 2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid is CCC1(C(=O)NCCCCC(NC(=O)C2(CC)COC2)C(=O)O)COC1.
What is the InChIKey of 2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid?
The InChIKey is VHFFVAQKJDKVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O6/c1-3-17(9-25-10-17)15(23)19-8-6-5-7-13(14(21)22)20-16(24)18(4-2)11-26-12-18/h13H,3-12H2,1-2H3,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of 2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid?
2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid has a molecular weight of 370.45 g/mol, XLogP of 0.70, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(3-ethyloxetane-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 102265606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).