(2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate

C15H15NO4 — CID 6951210

IUPAC(2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
SMILES[NH3+][C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)[O-]
InChIInChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1
InChIKeyKKCIOUWDFWQUBT-AWEZNQCLSA-N
MW273.29 g/mol
LogP0.09
Rot. Bonds5

About (2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate

(2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate (PubChem CID 6951210) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
PubChem CID6951210
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
SMILES[NH3+][C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)[O-]
InChIInChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1
InChIKeyKKCIOUWDFWQUBT-AWEZNQCLSA-N
XLogP0.09
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate (CID 6951210) is (2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate is [NH3+][C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?
The InChIKey is KKCIOUWDFWQUBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate?
(2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate has a molecular weight of 273.29 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-[4-(4-hydroxyphenoxy)phenyl]propanoate is sourced from PubChem (CID 6951210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).