2-(methylamino)-3-phenylpropanoic acid

C10H13NO2 — CID 4657542

IUPAC2-(methylamino)-3-phenylpropanoic acid
SMILESCNC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)
InChIKeySCIFESDRCALIIM-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.90
Rot. Bonds4

About 2-(methylamino)-3-phenylpropanoic acid

2-(methylamino)-3-phenylpropanoic acid (PubChem CID 4657542) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(methylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-phenylpropanoic acid
PubChem CID4657542
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-(methylamino)-3-phenylpropanoic acid
SMILESCNC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)
InChIKeySCIFESDRCALIIM-UHFFFAOYSA-N
XLogP0.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(methylamino)-3-phenylpropanoic acid (CID 4657542) is 2-(methylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(methylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(methylamino)-3-phenylpropanoic acid is CNC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(methylamino)-3-phenylpropanoic acid?
The InChIKey is SCIFESDRCALIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13).
What are the key properties of 2-(methylamino)-3-phenylpropanoic acid?
2-(methylamino)-3-phenylpropanoic acid has a molecular weight of 179.22 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 4657542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).