3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid

C12H22N2O4 — CID 63832997

IUPAC3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)NCCOC1CCCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(11(15)16)8-14-12(17)13-6-7-18-10-4-2-3-5-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyGYYFMTRAMRPNNO-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.97
Rot. Bonds7

About 3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid

3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid (PubChem CID 63832997) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid
PubChem CID63832997
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)NCCOC1CCCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(11(15)16)8-14-12(17)13-6-7-18-10-4-2-3-5-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyGYYFMTRAMRPNNO-UHFFFAOYSA-N
XLogP0.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.97
H-Bond Donors ≤ 53
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-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid (CID 63832997) is 3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid is CC(CNC(=O)NCCOC1CCCC1)C(=O)O.
What is the InChIKey of 3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid?
The InChIKey is GYYFMTRAMRPNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(11(15)16)8-14-12(17)13-6-7-18-10-4-2-3-5-10/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid?
3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 63832997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).