3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid

C13H25NO2 — CID 80698919

IUPAC3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C1CCC(C)(C)C1
InChIInChI=1S/C13H25NO2/c1-10(2)14(8-6-12(15)16)11-5-7-13(3,4)9-11/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyUTDJEZDNQGANTF-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.75
Rot. Bonds5

About 3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid

3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid (PubChem CID 80698919) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid
PubChem CID80698919
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C1CCC(C)(C)C1
InChIInChI=1S/C13H25NO2/c1-10(2)14(8-6-12(15)16)11-5-7-13(3,4)9-11/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyUTDJEZDNQGANTF-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid (CID 80698919) is 3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C1CCC(C)(C)C1.
What is the InChIKey of 3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid?
The InChIKey is UTDJEZDNQGANTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)14(8-6-12(15)16)11-5-7-13(3,4)9-11/h10-11H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid?
3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethylcyclopentyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 80698919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).