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

C13H15NO4S — CID 141149782

IUPAC(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid
SMILESCC(=O)Oc1ccccc1/C=N/[C@@H](CCS)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-9(15)18-12-5-3-2-4-10(12)8-14-11(6-7-19)13(16)17/h2-5,8,11,19H,6-7H2,1H3,(H,16,17)/b14-8+/t11-/m0/s1
InChIKeyTZYXSQXCLAZAME-KYJZABPNSA-N
MW281.33 g/mol
LogP1.80
Rot. Bonds6

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

(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid (PubChem CID 141149782) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid
PubChem CID141149782
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid
SMILESCC(=O)Oc1ccccc1/C=N/[C@@H](CCS)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-9(15)18-12-5-3-2-4-10(12)8-14-11(6-7-19)13(16)17/h2-5,8,11,19H,6-7H2,1H3,(H,16,17)/b14-8+/t11-/m0/s1
InChIKeyTZYXSQXCLAZAME-KYJZABPNSA-N
XLogP1.80
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.80
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid
CID 141149836
[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
3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid
CID 139716738
[2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate
CID 141149831
2,5-bis(benzylideneamino)hexanoic acid
CID 118619521
[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
CID 123328089
(2-acetyloxyphenyl) 5-methylhexanoate
CID 90024493
[2-[(E)-[3-(2-methylphenoxy)propanoylhydrazinylidene]methyl]phenyl] acetate
CID 46502149
[2-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 5410556

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid (CID 141149782) is (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid is CC(=O)Oc1ccccc1/C=N/[C@@H](CCS)C(=O)O.
What is the InChIKey of (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid?
The InChIKey is TZYXSQXCLAZAME-KYJZABPNSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-9(15)18-12-5-3-2-4-10(12)8-14-11(6-7-19)13(16)17/h2-5,8,11,19H,6-7H2,1H3,(H,16,17)/b14-8+/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid?
(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.80, 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-sulfanylbutanoic acid is sourced from PubChem (CID 141149782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).