(2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid

C11H13NO4 — CID 136694955

IUPAC(2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid
SMILESO=C(O)[C@@H](O)CC/N=C/c1ccccc1O
InChIInChI=1S/C11H13NO4/c13-9-4-2-1-3-8(9)7-12-6-5-10(14)11(15)16/h1-4,7,10,13-14H,5-6H2,(H,15,16)/b12-7+/t10-/m0/s1
InChIKeyBEJKETFOTDNCEZ-QVIVLVACSA-N
MW223.23 g/mol
LogP0.65
Rot. Bonds5

About (2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid

(2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid (PubChem CID 136694955) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid
PubChem CID136694955
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid
SMILESO=C(O)[C@@H](O)CC/N=C/c1ccccc1O
InChIInChI=1S/C11H13NO4/c13-9-4-2-1-3-8(9)7-12-6-5-10(14)11(15)16/h1-4,7,10,13-14H,5-6H2,(H,15,16)/b12-7+/t10-/m0/s1
InChIKeyBEJKETFOTDNCEZ-QVIVLVACSA-N
XLogP0.65
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;oxovanadium(2+)
CID 158910145
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;yttrium
CID 136641033
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;manganese(2+)
CID 135568472
gold;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 136506148
cobalt;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;hydrate
CID 135442959
sodium;cobalt;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135544422
bis(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);iron;methanol
CID 135440481
2-[3-[(2-hydroxyphenyl)methylideneamino]pentyliminomethyl]phenol
CID 136632189
oxovanadium;bis(2-(propyliminomethyl)phenol)
CID 5242411
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;oxochromium;perchlorate
CID 135406501
dichlorotitanium;2-[3-[(2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 135852922
bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]azanide;copper(1+)
CID 135987878

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid (CID 136694955) is (2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid is O=C(O)[C@@H](O)CC/N=C/c1ccccc1O.
What is the InChIKey of (2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid?
The InChIKey is BEJKETFOTDNCEZ-QVIVLVACSA-N. The full InChI is InChI=1S/C11H13NO4/c13-9-4-2-1-3-8(9)7-12-6-5-10(14)11(15)16/h1-4,7,10,13-14H,5-6H2,(H,15,16)/b12-7+/t10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid?
(2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]butanoic acid is sourced from PubChem (CID 136694955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).