(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid

C22H19NO3 — CID 146628240

IUPAC(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19NO3/c24-19-13-11-16(12-14-19)15-20(22(25)26)23-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,24H,15H2,(H,25,26)/t20-/m0/s1
InChIKeyJZKXLNLPKNFLEW-FQEVSTJZSA-N
MW345.40 g/mol
LogP3.93
Rot. Bonds6

About (2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 146628240) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID146628240
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19NO3/c24-19-13-11-16(12-14-19)15-20(22(25)26)23-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,24H,15H2,(H,25,26)/t20-/m0/s1
InChIKeyJZKXLNLPKNFLEW-FQEVSTJZSA-N
XLogP3.93
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
CID 102180330
2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid
CID 175585178
(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid
CID 146628187
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
(2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid
CID 54458262
3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59819289
(2S)-2-diazenyl-3-(4-hydroxyphenyl)propanoic acid
CID 23386502
(2S)-2-(benzhydrylideneamino)-3-[3-(2-methoxyethoxy)phenyl]propanoic acid
CID 174162078
methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
CID 58678419

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid (CID 146628240) is (2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(O)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JZKXLNLPKNFLEW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19NO3/c24-19-13-11-16(12-14-19)15-20(22(25)26)23-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,24H,15H2,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 345.40 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 146628240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).