2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid

C17H33NO3 — CID 63919147

IUPAC2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid
SMILESCCCCCCCCOCC(NC(C)C)(C(=O)O)C1CC1
InChIInChI=1S/C17H33NO3/c1-4-5-6-7-8-9-12-21-13-17(16(19)20,15-10-11-15)18-14(2)3/h14-15,18H,4-13H2,1-3H3,(H,19,20)
InChIKeyZWRYHSXFJMCELU-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.59
Rot. Bonds13

About 2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid

2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid (PubChem CID 63919147) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid
PubChem CID63919147
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Name2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid
SMILESCCCCCCCCOCC(NC(C)C)(C(=O)O)C1CC1
InChIInChI=1S/C17H33NO3/c1-4-5-6-7-8-9-12-21-13-17(16(19)20,15-10-11-15)18-14(2)3/h14-15,18H,4-13H2,1-3H3,(H,19,20)
InChIKeyZWRYHSXFJMCELU-UHFFFAOYSA-N
XLogP3.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.59
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-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanamide
CID 63918759
ethyl 2-cyclopropyl-3-pentoxy-2-(propan-2-ylamino)propanoate
CID 63920206
3-(2-cyclobutylethoxy)-2-cyclopropyl-2-(propan-2-ylamino)propanoic acid
CID 114157863
2-cyclopropyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propan-2-ylamino)propanoic acid
CID 115942578
2-cyclopropyl-3-(2,2-difluoroethoxy)-2-(propan-2-ylamino)propanoic acid
CID 82005980
2-cyclopropyl-3-(oxetan-3-yloxy)-2-(propan-2-ylamino)propanoic acid
CID 102607546
2-cyclopropyl-2-(ethylamino)-3-heptoxypropanamide
CID 63921120
2-cyclopropyl-2-(cyclopropylamino)-3-heptoxypropanamide
CID 63920728
2-cyclopropyl-3-octoxy-2-(propylamino)propanamide
CID 63921706
ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate
CID 63921121
2-cyclopropyl-3-(2-methoxyethoxy)-2-(propan-2-ylamino)propanamide
CID 63919567
2-cyclopropyl-3-(2,6-dimethylphenoxy)-2-(propan-2-ylamino)propanoic acid
CID 63918609

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid (CID 63919147) is 2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid is CCCCCCCCOCC(NC(C)C)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid?
The InChIKey is ZWRYHSXFJMCELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-4-5-6-7-8-9-12-21-13-17(16(19)20,15-10-11-15)18-14(2)3/h14-15,18H,4-13H2,1-3H3,(H,19,20).
What are the key properties of 2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid?
2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid has a molecular weight of 299.46 g/mol, XLogP of 3.59, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-octoxy-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 63919147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).