2-(3-cyanopropylamino)-2-methylpropanoic acid

C8H14N2O2 — CID 65264120

IUPAC2-(3-cyanopropylamino)-2-methylpropanoic acid
SMILESCC(C)(NCCCC#N)C(=O)O
InChIInChI=1S/C8H14N2O2/c1-8(2,7(11)12)10-6-4-3-5-9/h10H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyADKSKMZFMPREMH-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.74
Rot. Bonds5

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

2-(3-cyanopropylamino)-2-methylpropanoic acid (PubChem CID 65264120) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(3-cyanopropylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-cyanopropylamino)-2-methylpropanoic acid
PubChem CID65264120
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-(3-cyanopropylamino)-2-methylpropanoic acid
SMILESCC(C)(NCCCC#N)C(=O)O
InChIInChI=1S/C8H14N2O2/c1-8(2,7(11)12)10-6-4-3-5-9/h10H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyADKSKMZFMPREMH-UHFFFAOYSA-N
XLogP0.74
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.74
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 2-(3-cyanopropylamino)-2-methylpropanoic acid?
The IUPAC name of 2-(3-cyanopropylamino)-2-methylpropanoic acid (CID 65264120) is 2-(3-cyanopropylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-cyanopropylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-(3-cyanopropylamino)-2-methylpropanoic acid is CC(C)(NCCCC#N)C(=O)O.
What is the InChIKey of 2-(3-cyanopropylamino)-2-methylpropanoic acid?
The InChIKey is ADKSKMZFMPREMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-8(2,7(11)12)10-6-4-3-5-9/h10H,3-4,6H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-cyanopropylamino)-2-methylpropanoic acid?
2-(3-cyanopropylamino)-2-methylpropanoic acid has a molecular weight of 170.21 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanopropylamino)-2-methylpropanoic acid is sourced from PubChem (CID 65264120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).