(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid

C13H15NO5 — CID 141149836

IUPAC(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid
SMILESCC(=O)Oc1ccccc1/C=N/[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H15NO5/c1-9(16)19-12-5-3-2-4-10(12)8-14-11(6-7-15)13(17)18/h2-5,8,11,15H,6-7H2,1H3,(H,17,18)/b14-8+/t11-/m0/s1
InChIKeySPRKVNTVFCPPPI-KYJZABPNSA-N
MW265.26 g/mol
LogP0.87
Rot. Bonds6

About (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid

(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid (PubChem CID 141149836) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid
PubChem CID141149836
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid
SMILESCC(=O)Oc1ccccc1/C=N/[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H15NO5/c1-9(16)19-12-5-3-2-4-10(12)8-14-11(6-7-15)13(17)18/h2-5,8,11,15H,6-7H2,1H3,(H,17,18)/b14-8+/t11-/m0/s1
InChIKeySPRKVNTVFCPPPI-KYJZABPNSA-N
XLogP0.87
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid
CID 141149782
[2-(tert-butyliminomethyl)phenyl] acetate
CID 15905761
benzene;(2-ethenylphenyl) acetate
CID 175577038
[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
CID 6069153
[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] acetate
CID 25251494
[2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate
CID 141149831
3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid
CID 139716738
2,5-bis(benzylideneamino)hexanoic acid
CID 118619521
[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate
CID 168631323
[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
CID 123328089
copper;(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 137349128
phenyl acetate;propan-1-ol
CID 70298210

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid (CID 141149836) is (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid is CC(=O)Oc1ccccc1/C=N/[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid?
The InChIKey is SPRKVNTVFCPPPI-KYJZABPNSA-N. The full InChI is InChI=1S/C13H15NO5/c1-9(16)19-12-5-3-2-4-10(12)8-14-11(6-7-15)13(17)18/h2-5,8,11,15H,6-7H2,1H3,(H,17,18)/b14-8+/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid?
(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 141149836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).