3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid

C12H23NO3 — CID 114494787

IUPAC3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid
SMILESCCC(O)(CC)CN(CCC(=O)O)C1CC1
InChIInChI=1S/C12H23NO3/c1-3-12(16,4-2)9-13(10-5-6-10)8-7-11(14)15/h10,16H,3-9H2,1-2H3,(H,14,15)
InChIKeyLBXTWMGFQBLKQO-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.48
Rot. Bonds8

About 3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid

3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid (PubChem CID 114494787) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid
PubChem CID114494787
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid
SMILESCCC(O)(CC)CN(CCC(=O)O)C1CC1
InChIInChI=1S/C12H23NO3/c1-3-12(16,4-2)9-13(10-5-6-10)8-7-11(14)15/h10,16H,3-9H2,1-2H3,(H,14,15)
InChIKeyLBXTWMGFQBLKQO-UHFFFAOYSA-N
XLogP1.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 79115702
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CID 60838703
3-[cyclopropyl(3-methylbutyl)amino]propanoic acid
CID 60839527
3-[cyclopropyl-[2-oxo-2-(propylamino)ethyl]amino]propanoic acid
CID 60839017
3-[acetyl(cyclopropyl)amino]propanoic acid
CID 60843836
3-[cyclopropyl-[(2-ethylphenyl)methyl]amino]propanoic acid
CID 65054443
3-[cyclopropyl(4-methylsulfanylbutyl)amino]propanoic acid
CID 103090410
3-[cycloheptyl(heptyl)amino]propanoic acid
CID 82328773
3-[cyclohexyl(2-oxopropyl)amino]propanoic acid
CID 82329101
3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid
CID 60839372
3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 60839878

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid (CID 114494787) is 3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid is CCC(O)(CC)CN(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid?
The InChIKey is LBXTWMGFQBLKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-12(16,4-2)9-13(10-5-6-10)8-7-11(14)15/h10,16H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid?
3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(2-ethyl-2-hydroxybutyl)amino]propanoic acid is sourced from PubChem (CID 114494787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).