(2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid

C23H21NO3S — CID 118021485

IUPAC(2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid
SMILESCO/N=C(/CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C23H21NO3S/c1-27-24-21(22(25)26)17-28-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3,(H,25,26)/b24-21-
InChIKeyVXNSZLNTKZMNSK-FLFQWRMESA-N
MW391.49 g/mol
LogP4.80
Rot. Bonds8

About (2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid

(2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid (PubChem CID 118021485) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is (2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid
PubChem CID118021485
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name(2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid
SMILESCO/N=C(/CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C23H21NO3S/c1-27-24-21(22(25)26)17-28-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3,(H,25,26)/b24-21-
InChIKeyVXNSZLNTKZMNSK-FLFQWRMESA-N
XLogP4.80
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methoxyimino-3-tritylsulfanylpropanoate
CID 118021802
ethyl (2Z)-2-ethoxyimino-3-tritylsulfanylpropanoate
CID 118021365
(2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid
CID 58912495
N-acetyl-2-tritylsulfanylacetamide
CID 12837901
(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
CID 118021413
1-(4-bromophenyl)-2-tritylsulfanylethanone
CID 4063241
(4Z)-4-methoxyimino-1-phenylsulfanylhexane-2,5-dione
CID 90854139
2-methoxyimino-3-phenylpropanamide
CID 139885002
2-oxo-2-(2-tritylsulfanylethylamino)acetic acid
CID 11143657
tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate
CID 164875537
methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
CID 11419785
(2R)-2-amino-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanamide
CID 71170093

Frequently Asked Questions

What is the IUPAC name of (2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid?
The IUPAC name of (2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid (CID 118021485) is (2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid.
What is the SMILES notation for (2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid?
The canonical SMILES for (2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid is CO/N=C(/CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid?
The InChIKey is VXNSZLNTKZMNSK-FLFQWRMESA-N. The full InChI is InChI=1S/C23H21NO3S/c1-27-24-21(22(25)26)17-28-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3,(H,25,26)/b24-21-.
What are the key properties of (2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid?
(2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid has a molecular weight of 391.49 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methoxyimino-3-tritylsulfanylpropanoic acid is sourced from PubChem (CID 118021485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).