(2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid

C24H21NO4 — CID 67543516

IUPAC(2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid
SMILESC=CN(c1ccccc1C(=O)c1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H21NO4/c1-2-25(22(24(28)29)16-17-12-14-19(26)15-13-17)21-11-7-6-10-20(21)23(27)18-8-4-3-5-9-18/h2-15,22,26H,1,16H2,(H,28,29)/t22-/m0/s1
InChIKeyOFTRFIGZEIHMED-QFIPXVFZSA-N
MW387.44 g/mol
LogP4.27
Rot. Bonds8

About (2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 67543516) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID67543516
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name(2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid
SMILESC=CN(c1ccccc1C(=O)c1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H21NO4/c1-2-25(22(24(28)29)16-17-12-14-19(26)15-13-17)21-11-7-6-10-20(21)23(27)18-8-4-3-5-9-18/h2-15,22,26H,1,16H2,(H,28,29)/t22-/m0/s1
InChIKeyOFTRFIGZEIHMED-QFIPXVFZSA-N
XLogP4.27
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54511156
[2-(N-ethenylanilino)phenyl]-phenylmethanone
CID 69118531
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
ethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate
CID 21034963
(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane
CID 118519695
2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid
CID 174675777
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
2-[formyl(pyrazin-2-yl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175145769
(2S)-2-[acetyl(amino)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 173270660
N-acetyl-N-(2-benzoylphenyl)acetamide
CID 23206661
(4-hydroxyphenyl)-phenylmethanone
CID 139062648

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid (CID 67543516) is (2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid is C=CN(c1ccccc1C(=O)c1ccccc1)[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is OFTRFIGZEIHMED-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21NO4/c1-2-25(22(24(28)29)16-17-12-14-19(26)15-13-17)21-11-7-6-10-20(21)23(27)18-8-4-3-5-9-18/h2-15,22,26H,1,16H2,(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 387.44 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 67543516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).