3-(2-methylpropylamino)-3-phenylpropanoic acid

C13H19NO2 — CID 4916334

IUPAC3-(2-methylpropylamino)-3-phenylpropanoic acid
SMILESCC(C)CNC(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-10(2)9-14-12(8-13(15)16)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyWXNPMXXYUSMZAV-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.45
Rot. Bonds6

About 3-(2-methylpropylamino)-3-phenylpropanoic acid

3-(2-methylpropylamino)-3-phenylpropanoic acid (PubChem CID 4916334) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(2-methylpropylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-methylpropylamino)-3-phenylpropanoic acid
PubChem CID4916334
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(2-methylpropylamino)-3-phenylpropanoic acid
SMILESCC(C)CNC(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-10(2)9-14-12(8-13(15)16)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyWXNPMXXYUSMZAV-UHFFFAOYSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylamino)-3-phenylpropanoic acid?
The IUPAC name of 3-(2-methylpropylamino)-3-phenylpropanoic acid (CID 4916334) is 3-(2-methylpropylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2-methylpropylamino)-3-phenylpropanoic acid?
The canonical SMILES for 3-(2-methylpropylamino)-3-phenylpropanoic acid is CC(C)CNC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-methylpropylamino)-3-phenylpropanoic acid?
The InChIKey is WXNPMXXYUSMZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)9-14-12(8-13(15)16)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-methylpropylamino)-3-phenylpropanoic acid?
3-(2-methylpropylamino)-3-phenylpropanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 4916334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).