(3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid

C19H18O4S — CID 139267723

IUPAC(3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c1ccccc1
InChIInChI=1S/C19H18O4S/c20-17(15-9-5-2-6-10-15)13-24-19(23)16(12-18(21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)/t16-/m1/s1
InChIKeyXBDWLLDIBQGWMW-MRXNPFEDSA-N
MW342.42 g/mol
LogP3.46
Rot. Bonds8

About (3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid

(3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid (PubChem CID 139267723) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is (3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid
PubChem CID139267723
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name(3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c1ccccc1
InChIInChI=1S/C19H18O4S/c20-17(15-9-5-2-6-10-15)13-24-19(23)16(12-18(21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)/t16-/m1/s1
InChIKeyXBDWLLDIBQGWMW-MRXNPFEDSA-N
XLogP3.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzylbutanedioic acid;ethanol
CID 174894815
(3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid
CID 139971976
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
tris(carboxymethyl)-phenacylphosphanium
CID 139734729
3-chloro-4-phenylbutanoic acid
CID 22472024
2-benzyl-3-iodopropanoic acid
CID 1542
S-phenacyl 2,2-dimethylpropanethioate
CID 161413927
2-benzyl-1-phenylpent-4-yn-1-one
CID 101071946
2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid
CID 54360854
2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
CID 11739812
CID 134846948
CID 134846948

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid (CID 139267723) is (3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid is O=C(O)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c1ccccc1.
What is the InChIKey of (3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid?
The InChIKey is XBDWLLDIBQGWMW-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18O4S/c20-17(15-9-5-2-6-10-15)13-24-19(23)16(12-18(21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)/t16-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid?
(3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid has a molecular weight of 342.42 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-oxo-4-phenacylsulfanylbutanoic acid is sourced from PubChem (CID 139267723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).