(2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid

C13H17NO2 — CID 69305006

IUPAC(2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid
SMILESC=C(C)CNc1ccc([C@H](C)C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)/t10-/m0/s1
InChIKeyFPHLBGOJWPEVME-JTQLQIEISA-N
MW219.28 g/mol
LogP2.86
Rot. Bonds5

About (2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid

(2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid (PubChem CID 69305006) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid
PubChem CID69305006
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid
SMILESC=C(C)CNc1ccc([C@H](C)C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)/t10-/m0/s1
InChIKeyFPHLBGOJWPEVME-JTQLQIEISA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid (CID 69305006) is (2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid is C=C(C)CNc1ccc([C@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid?
The InChIKey is FPHLBGOJWPEVME-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid?
(2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid is sourced from PubChem (CID 69305006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).