3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid

C15H28N2O4 — CID 63832109

IUPAC3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)NCCOC1CCCC1
InChIInChI=1S/C15H28N2O4/c1-15(2,3)17(10-8-13(18)19)14(20)16-9-11-21-12-6-4-5-7-12/h12H,4-11H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyMVEXKYVIINKSJE-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.23
Rot. Bonds7

About 3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid

3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid (PubChem CID 63832109) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid
PubChem CID63832109
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)NCCOC1CCCC1
InChIInChI=1S/C15H28N2O4/c1-15(2,3)17(10-8-13(18)19)14(20)16-9-11-21-12-6-4-5-7-12/h12H,4-11H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyMVEXKYVIINKSJE-UHFFFAOYSA-N
XLogP2.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.23
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-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid (CID 63832109) is 3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)NCCOC1CCCC1.
What is the InChIKey of 3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid?
The InChIKey is MVEXKYVIINKSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-15(2,3)17(10-8-13(18)19)14(20)16-9-11-21-12-6-4-5-7-12/h12H,4-11H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid?
3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid has a molecular weight of 300.40 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 63832109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).