3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid

C13H23NO4 — CID 82329250

IUPAC3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CCC(=O)O)C1CCCCC1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-10(13(17)18)9-14(8-7-12(15)16)11-5-3-2-4-6-11/h10-11H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyNWVFUVGVEQLUMA-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.82
Rot. Bonds7

About 3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid

3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid (PubChem CID 82329250) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid
PubChem CID82329250
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CCC(=O)O)C1CCCCC1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-10(13(17)18)9-14(8-7-12(15)16)11-5-3-2-4-6-11/h10-11H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyNWVFUVGVEQLUMA-UHFFFAOYSA-N
XLogP1.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-carboxypropyl(cycloheptyl)amino]-2-methylpropanoic acid
CID 82330624
3-[cycloheptyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82329620
3-[cyclohexyl(3-methylbutyl)amino]propanoic acid
CID 82328845
3-[cycloheptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328405
3-[cyclohexyl(2-oxopropyl)amino]propanoic acid
CID 82329101
4-[2-carboxyethyl(cyclohexyl)amino]butanoic acid
CID 82330575
3-[carboxymethyl(cyclopropyl)amino]-2-methylpropanoic acid
CID 82327511
3-[cyclopentyl(2-morpholin-4-ylethyl)amino]-2-methylpropanoic acid
CID 82330480
3-[cyclopropyl(3-methylbutyl)amino]propanoic acid
CID 60839527
3-[cyclooctyl-[3-(dimethylamino)propyl]amino]propanoic acid
CID 82330378
3-[cycloheptyl(3-hydroxypropyl)amino]propanoic acid
CID 82330129
3-[cyclooctyl(2-methylpropanoyl)amino]propanoic acid
CID 82323613

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid (CID 82329250) is 3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid is CC(CN(CCC(=O)O)C1CCCCC1)C(=O)O.
What is the InChIKey of 3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid?
The InChIKey is NWVFUVGVEQLUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-10(13(17)18)9-14(8-7-12(15)16)11-5-3-2-4-6-11/h10-11H,2-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid?
3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82329250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).