(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid

C17H17NO4 — CID 25141583

IUPAC(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)/N=C/Cc1cc(O)ccc1O
InChIInChI=1S/C17H17NO4/c19-14-6-7-16(20)13(11-14)8-9-18-15(17(21)22)10-12-4-2-1-3-5-12/h1-7,9,11,15,19-20H,8,10H2,(H,21,22)/b18-9+/t15-/m0/s1
InChIKeyXDIAWUXGGPJZBU-UPAIAECRSA-N
MW299.33 g/mol
LogP2.41
Rot. Bonds6

About (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid

(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid (PubChem CID 25141583) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid
PubChem CID25141583
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)/N=C/Cc1cc(O)ccc1O
InChIInChI=1S/C17H17NO4/c19-14-6-7-16(20)13(11-14)8-9-18-15(17(21)22)10-12-4-2-1-3-5-12/h1-7,9,11,15,19-20H,8,10H2,(H,21,22)/b18-9+/t15-/m0/s1
InChIKeyXDIAWUXGGPJZBU-UPAIAECRSA-N
XLogP2.41
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid
CID 25141714
copper;(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 137349128
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid
CID 136719290
(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid
CID 70622231
(2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid
CID 136717278
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-5-oxopentanoic acid
CID 87567713
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[2-(2,4-dihydroxyphenyl)ethylideneamino]ethyl]disulfanyl]propanoic acid
CID 87568464
(2R)-2-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]-3-phenylpropanoic acid
CID 135436754
3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid
CID 69143838
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid (CID 25141583) is (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)/N=C/Cc1cc(O)ccc1O.
What is the InChIKey of (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid?
The InChIKey is XDIAWUXGGPJZBU-UPAIAECRSA-N. The full InChI is InChI=1S/C17H17NO4/c19-14-6-7-16(20)13(11-14)8-9-18-15(17(21)22)10-12-4-2-1-3-5-12/h1-7,9,11,15,19-20H,8,10H2,(H,21,22)/b18-9+/t15-/m0/s1.
What are the key properties of (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid?
(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid is sourced from PubChem (CID 25141583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).