2-methyl-3-(4-phenylanilino)propanoic acid

C16H17NO2 — CID 62253496

IUPAC2-methyl-3-(4-phenylanilino)propanoic acid
SMILESCC(CNc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H17NO2/c1-12(16(18)19)11-17-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3,(H,18,19)
InChIKeyLOMDRHIENXEXCU-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.49
Rot. Bonds5

About 2-methyl-3-(4-phenylanilino)propanoic acid

2-methyl-3-(4-phenylanilino)propanoic acid (PubChem CID 62253496) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-methyl-3-(4-phenylanilino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-phenylanilino)propanoic acid
PubChem CID62253496
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-methyl-3-(4-phenylanilino)propanoic acid
SMILESCC(CNc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H17NO2/c1-12(16(18)19)11-17-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3,(H,18,19)
InChIKeyLOMDRHIENXEXCU-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-phenylanilino)propanoic acid?
The IUPAC name of 2-methyl-3-(4-phenylanilino)propanoic acid (CID 62253496) is 2-methyl-3-(4-phenylanilino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(4-phenylanilino)propanoic acid?
The canonical SMILES for 2-methyl-3-(4-phenylanilino)propanoic acid is CC(CNc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-(4-phenylanilino)propanoic acid?
The InChIKey is LOMDRHIENXEXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-12(16(18)19)11-17-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3,(H,18,19).
What are the key properties of 2-methyl-3-(4-phenylanilino)propanoic acid?
2-methyl-3-(4-phenylanilino)propanoic acid has a molecular weight of 255.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-phenylanilino)propanoic acid is sourced from PubChem (CID 62253496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).