3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid

C13H24N2O4 — CID 122017077

IUPAC3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCOCC1CCCC1
InChIInChI=1S/C13H24N2O4/c1-15(8-6-12(16)17)13(18)14-7-9-19-10-11-4-2-3-5-11/h11H,2-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyBHZVTXDQHPTPIR-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.31
Rot. Bonds8

About 3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid

3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid (PubChem CID 122017077) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid
PubChem CID122017077
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCOCC1CCCC1
InChIInChI=1S/C13H24N2O4/c1-15(8-6-12(16)17)13(18)14-7-9-19-10-11-4-2-3-5-11/h11H,2-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyBHZVTXDQHPTPIR-UHFFFAOYSA-N
XLogP1.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid (CID 122017077) is 3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NCCOCC1CCCC1.
What is the InChIKey of 3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid?
The InChIKey is BHZVTXDQHPTPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-15(8-6-12(16)17)13(18)14-7-9-19-10-11-4-2-3-5-11/h11H,2-10H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid?
3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopentylmethoxy)ethylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122017077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).