(1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol

C25H29NO2S — CID 134869337

IUPAC(1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol
SMILESCSc1ccc([C@@H](O)[C@H](CO)N(Cc2ccccc2)[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C25H29NO2S/c1-19(21-11-7-4-8-12-21)26(17-20-9-5-3-6-10-20)24(18-27)25(28)22-13-15-23(29-2)16-14-22/h3-16,19,24-25,27-28H,17-18H2,1-2H3/t19-,24+,25-/m1/s1
InChIKeyKSRARVWWUBNZOK-BTZRARBUSA-N
MW407.58 g/mol
LogP5.07
Rot. Bonds9

About (1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol

(1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol (PubChem CID 134869337) has the molecular formula C25H29NO2S and a molecular weight of 407.58 g/mol. Its IUPAC name is (1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol
PubChem CID134869337
Molecular FormulaC25H29NO2S
Molecular Weight407.58 g/mol
Exact Mass407.19
IUPAC Name(1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol
SMILESCSc1ccc([C@@H](O)[C@H](CO)N(Cc2ccccc2)[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C25H29NO2S/c1-19(21-11-7-4-8-12-21)26(17-20-9-5-3-6-10-20)24(18-27)25(28)22-13-15-23(29-2)16-14-22/h3-16,19,24-25,27-28H,17-18H2,1-2H3/t19-,24+,25-/m1/s1
InChIKeyKSRARVWWUBNZOK-BTZRARBUSA-N
XLogP5.07
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol with MolForge

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Related Compounds

Benzenemethanol, alpha-((bis(phenylmethyl)amino)methyl)-
CID 48897
2-(1-Benzyl-piperidin-4-yl)-1-(4-methylsulfanyl-phenyl)-ethanol
CID 10042965
2-{[4-(Methylthio)benzyl]amino}-1-phenyl-1-propanol hydrochloride
CID 2975063
2-{[4-(Methylthio)benzyl]amino}-1-phenylethanol hydrochloride
CID 2984278
Benzenemethanol, 4-((1-methylethyl)thio)-alpha-(1-((1-methyl-2-phenylethyl)amino)ethyl)-
CID 3042897
1-[4-[Hydroxy(diphenyl)methyl]piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 70682188
1-(4-Ethylphenyl)sulfanyl-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 70682190
(1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 56834515
(1R,2S)-2-[benzyl(methyl)amino]-1-phenylpropan-1-ol
CID 5355064
2-[Benzyl-(2-hydroxy-2-phenylethyl)amino]-1-phenylethanol
CID 420459
(1R,1'R)-2,2'-(benzylazanediyl)bis(1-phenylethan-1-ol)
CID 11078547
(1R,2S)-1-phenyl-2-(N,N-dibenzylamino)-1-propanol
CID 12105160

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol?
The IUPAC name of (1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol (CID 134869337) is (1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol.
What is the SMILES notation for (1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol?
The canonical SMILES for (1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol is CSc1ccc([C@@H](O)[C@H](CO)N(Cc2ccccc2)[C@H](C)c2ccccc2)cc1.
What is the InChIKey of (1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol?
The InChIKey is KSRARVWWUBNZOK-BTZRARBUSA-N. The full InChI is InChI=1S/C25H29NO2S/c1-19(21-11-7-4-8-12-21)26(17-20-9-5-3-6-10-20)24(18-27)25(28)22-13-15-23(29-2)16-14-22/h3-16,19,24-25,27-28H,17-18H2,1-2H3/t19-,24+,25-/m1/s1.
What are the key properties of (1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol?
(1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol has a molecular weight of 407.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol is sourced from PubChem (CID 134869337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).