(2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide

C30H29NO2S — CID 10504448

IUPAC(2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide
SMILESO=C([C@@H](CSc1ccccc1)[C@@H](O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H29NO2S/c32-29(26-17-9-3-10-18-26)28(23-34-27-19-11-4-12-20-27)30(33)31(21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25/h1-20,28-29,32H,21-23H2/t28-,29-/m0/s1
InChIKeyZMBFPBOIPHKYGG-VMPREFPWSA-N
MW467.63 g/mol
LogP6.36
Rot. Bonds10

About (2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide

(2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide (PubChem CID 10504448) has the molecular formula C30H29NO2S and a molecular weight of 467.63 g/mol. Its IUPAC name is (2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide.

Molecular Properties

Compound Name(2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide
PubChem CID10504448
Molecular FormulaC30H29NO2S
Molecular Weight467.63 g/mol
Exact Mass467.19
IUPAC Name(2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide
SMILESO=C([C@@H](CSc1ccccc1)[C@@H](O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H29NO2S/c32-29(26-17-9-3-10-18-26)28(23-34-27-19-11-4-12-20-27)30(33)31(21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25/h1-20,28-29,32H,21-23H2/t28-,29-/m0/s1
InChIKeyZMBFPBOIPHKYGG-VMPREFPWSA-N
XLogP6.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-ethyl-3-hydroxy-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
CID 137639123
(3R)-N-ethyl-3-hydroxy-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
CID 137660680
beta-Hydroxy-N,N-bis(phenylmethyl)benzenepropanamide
CID 15326006
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)-N,N-di(propan-2-yl)propanamide
CID 101089528
N,N-dibenzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide
CID 134917561
N-benzyl-3-hydroxy-4-phenyl-2-phenylsulfanylbutanamide
CID 134917693
(2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one
CID 135054585
(3S)-N,N-dibenzyl-3-hydroxy-3-phenylpropanamide
CID 135060890
(3aS,9R,9aS)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260065
3-(3-fluorophenyl)-3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 109952780
3-(3-Fluorophenyl)-3-hydroxy-1-(3-phenylthiomorpholin-4-yl)propan-1-one
CID 109955192
5-[Hydroxy(phenyl)methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 153833594

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide?
The IUPAC name of (2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide (CID 10504448) is (2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide.
What is the SMILES notation for (2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide?
The canonical SMILES for (2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide is O=C([C@@H](CSc1ccccc1)[C@@H](O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide?
The InChIKey is ZMBFPBOIPHKYGG-VMPREFPWSA-N. The full InChI is InChI=1S/C30H29NO2S/c32-29(26-17-9-3-10-18-26)28(23-34-27-19-11-4-12-20-27)30(33)31(21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25/h1-20,28-29,32H,21-23H2/t28-,29-/m0/s1.
What are the key properties of (2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide?
(2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide has a molecular weight of 467.63 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide is sourced from PubChem (CID 10504448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).