2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid

C16H15NO6S — CID 136719290

IUPAC2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)/N=C/c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C16H15NO6S/c18-15-7-6-13(24(21,22)23)9-12(15)10-17-14(16(19)20)8-11-4-2-1-3-5-11/h1-7,9-10,14,18H,8H2,(H,19,20)(H,21,22,23)/b17-10+
InChIKeyMSDYZJALCADGHQ-LICLKQGHSA-N
MW349.36 g/mol
LogP1.75
Rot. Bonds6

About 2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid

2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid (PubChem CID 136719290) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid
PubChem CID136719290
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)/N=C/c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C16H15NO6S/c18-15-7-6-13(24(21,22)23)9-12(15)10-17-14(16(19)20)8-11-4-2-1-3-5-11/h1-7,9-10,14,18H,8H2,(H,19,20)(H,21,22,23)/b17-10+
InChIKeyMSDYZJALCADGHQ-LICLKQGHSA-N
XLogP1.75
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

copper;(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 137349128
(2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid
CID 136717278
3-(benzyliminomethyl)-4-hydroxybenzenesulfonic acid
CID 139241232
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
(2R)-2-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]-3-phenylpropanoic acid
CID 135436754
(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid
CID 25141583
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
CID 136867324
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid
CID 70622231
CID 87885081
CID 87885081
3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid
CID 69143838

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid (CID 136719290) is 2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)/N=C/c1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of 2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid?
The InChIKey is MSDYZJALCADGHQ-LICLKQGHSA-N. The full InChI is InChI=1S/C16H15NO6S/c18-15-7-6-13(24(21,22)23)9-12(15)10-17-14(16(19)20)8-11-4-2-1-3-5-11/h1-7,9-10,14,18H,8H2,(H,19,20)(H,21,22,23)/b17-10+.
What are the key properties of 2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid?
2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid has a molecular weight of 349.36 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid is sourced from PubChem (CID 136719290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).