4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide

C15H15NO4 — CID 163124302

IUPAC4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide
SMILESO=C(O)[C@@H](Cc1ccc([NH+]([O-])O)cc1)c1ccccc1
InChIInChI=1S/C15H15NO4/c17-15(18)14(12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)16(19)20/h1-9,14,16,19H,10H2,(H,17,18)/t14-/m0/s1
InChIKeyCRDPVBKRTJXBRS-AWEZNQCLSA-N
MW273.29 g/mol
LogP1.50
Rot. Bonds5

About 4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide

4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide (PubChem CID 163124302) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide
PubChem CID163124302
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide
SMILESO=C(O)[C@@H](Cc1ccc([NH+]([O-])O)cc1)c1ccccc1
InChIInChI=1S/C15H15NO4/c17-15(18)14(12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)16(19)20/h1-9,14,16,19H,10H2,(H,17,18)/t14-/m0/s1
InChIKeyCRDPVBKRTJXBRS-AWEZNQCLSA-N
XLogP1.50
TPSA85.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,3-diphenylpropanoic acid
CID 737125
3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid
CID 82160875
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
sodium 3-(4-hydroxyphenyl)-2-phenylpropanoic acid
CID 54612500
(2R)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanoic acid
CID 163124301
N-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide
CID 21126561
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
(2S)-2,3-diphenylpropanoate
CID 6993748
3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid
CID 20984736
3-[4-(2-methylpropoxy)phenyl]-2-phenylpropanoic acid
CID 82160480
2-phenyl-3-(4-piperidin-1-ylphenyl)propanoic acid
CID 82160408
3-(3-hydroxyphenyl)-2-phenylpropanoic acid
CID 75532125

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide (CID 163124302) is 4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide is O=C(O)[C@@H](Cc1ccc([NH+]([O-])O)cc1)c1ccccc1.
What is the InChIKey of 4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide?
The InChIKey is CRDPVBKRTJXBRS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15NO4/c17-15(18)14(12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)16(19)20/h1-9,14,16,19H,10H2,(H,17,18)/t14-/m0/s1.
What are the key properties of 4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide?
4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide has a molecular weight of 273.29 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163124302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).