(3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one

C32H33NO2S — CID 15547215

IUPAC(3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one
SMILESCSC(OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H33NO2S/c1-36-32(35-25-29-20-12-5-13-21-29)31(34)30(22-26-14-6-2-7-15-26)33(23-27-16-8-3-9-17-27)24-28-18-10-4-11-19-28/h2-21,30,32H,22-25H2,1H3/t30-,32?/m0/s1
InChIKeyFSSKPZJLFFEZFL-TZYYSAMKSA-N
MW495.69 g/mol
LogP6.78
Rot. Bonds13

About (3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one

(3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one (PubChem CID 15547215) has the molecular formula C32H33NO2S and a molecular weight of 495.69 g/mol. Its IUPAC name is (3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one.

Molecular Properties

Compound Name(3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one
PubChem CID15547215
Molecular FormulaC32H33NO2S
Molecular Weight495.69 g/mol
Exact Mass495.22
IUPAC Name(3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one
SMILESCSC(OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H33NO2S/c1-36-32(35-25-29-20-12-5-13-21-29)31(34)30(22-26-14-6-2-7-15-26)33(23-27-16-8-3-9-17-27)24-28-18-10-4-11-19-28/h2-21,30,32H,22-25H2,1H3/t30-,32?/m0/s1
InChIKeyFSSKPZJLFFEZFL-TZYYSAMKSA-N
XLogP6.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethyl-1-phenylheptan-3-one
CID 101151798
(3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid
CID 67650954
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid
CID 118525691
(3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one
CID 10981543
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one?
The IUPAC name of (3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one (CID 15547215) is (3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one.
What is the SMILES notation for (3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one?
The canonical SMILES for (3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one is CSC(OCc1ccccc1)C(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one?
The InChIKey is FSSKPZJLFFEZFL-TZYYSAMKSA-N. The full InChI is InChI=1S/C32H33NO2S/c1-36-32(35-25-29-20-12-5-13-21-29)31(34)30(22-26-14-6-2-7-15-26)33(23-27-16-8-3-9-17-27)24-28-18-10-4-11-19-28/h2-21,30,32H,22-25H2,1H3/t30-,32?/m0/s1.
What are the key properties of (3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one?
(3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one has a molecular weight of 495.69 g/mol, XLogP of 6.78, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one is sourced from PubChem (CID 15547215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).