(2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide

C27H30FNO3S — CID 134917517

IUPAC(2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide
SMILESCc1ccc(S(=O)C[C@@H](Cc2ccccc2)[C@@H](F)C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C27H30FNO3S/c1-19-13-15-24(16-14-19)33(32)18-23(17-21-9-5-3-6-10-21)25(28)27(31)29-20(2)26(30)22-11-7-4-8-12-22/h3-16,20,23,25-26,30H,17-18H2,1-2H3,(H,29,31)/t20-,23+,25+,26+,33?/m0/s1
InChIKeyYKIJHZONGYEALF-AUGAUCLASA-N
MW467.61 g/mol
LogP4.54
Rot. Bonds10

About (2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide

(2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide (PubChem CID 134917517) has the molecular formula C27H30FNO3S and a molecular weight of 467.61 g/mol. Its IUPAC name is (2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide.

Molecular Properties

Compound Name(2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide
PubChem CID134917517
Molecular FormulaC27H30FNO3S
Molecular Weight467.61 g/mol
Exact Mass467.19
IUPAC Name(2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide
SMILESCc1ccc(S(=O)C[C@@H](Cc2ccccc2)[C@@H](F)C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C27H30FNO3S/c1-19-13-15-24(16-14-19)33(32)18-23(17-21-9-5-3-6-10-21)25(28)27(31)29-20(2)26(30)22-11-7-4-8-12-22/h3-16,20,23,25-26,30H,17-18H2,1-2H3,(H,29,31)/t20-,23+,25+,26+,33?/m0/s1
InChIKeyYKIJHZONGYEALF-AUGAUCLASA-N
XLogP4.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide?
The IUPAC name of (2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide (CID 134917517) is (2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide.
What is the SMILES notation for (2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide?
The canonical SMILES for (2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide is Cc1ccc(S(=O)C[C@@H](Cc2ccccc2)[C@@H](F)C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide?
The InChIKey is YKIJHZONGYEALF-AUGAUCLASA-N. The full InChI is InChI=1S/C27H30FNO3S/c1-19-13-15-24(16-14-19)33(32)18-23(17-21-9-5-3-6-10-21)25(28)27(31)29-20(2)26(30)22-11-7-4-8-12-22/h3-16,20,23,25-26,30H,17-18H2,1-2H3,(H,29,31)/t20-,23+,25+,26+,33?/m0/s1.
What are the key properties of (2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide?
(2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide has a molecular weight of 467.61 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-benzyl-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-(4-methylphenyl)sulfinylbutanamide is sourced from PubChem (CID 134917517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).