methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate

C23H31NO2S — CID 11246138

IUPACmethyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate
SMILESCCCC[C@@H](NC(=O)OC)[C@H](CCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C23H31NO2S/c1-3-4-15-21(24-23(25)26-2)22(17-16-19-11-7-5-8-12-19)27-18-20-13-9-6-10-14-20/h5-14,21-22H,3-4,15-18H2,1-2H3,(H,24,25)/t21-,22+/m1/s1
InChIKeyKDJAHZKGXMCULB-YADHBBJMSA-N
MW385.57 g/mol
LogP5.84
Rot. Bonds11

About methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate

methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate (PubChem CID 11246138) has the molecular formula C23H31NO2S and a molecular weight of 385.57 g/mol. Its IUPAC name is methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate
PubChem CID11246138
Molecular FormulaC23H31NO2S
Molecular Weight385.57 g/mol
Exact Mass385.21
IUPAC Namemethyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate
SMILESCCCC[C@@H](NC(=O)OC)[C@H](CCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C23H31NO2S/c1-3-4-15-21(24-23(25)26-2)22(17-16-19-11-7-5-8-12-19)27-18-20-13-9-6-10-14-20/h5-14,21-22H,3-4,15-18H2,1-2H3,(H,24,25)/t21-,22+/m1/s1
InChIKeyKDJAHZKGXMCULB-YADHBBJMSA-N
XLogP5.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate
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tert-butyl N-[(2S)-1-(benzylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamate
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methyl 3-oxo-2-(2-phenylethyl)octanoate
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2-(heptanoylamino)-4-phenylbutanoic acid
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1-phenylheptan-3-yl hydrogen carbonate
CID 67177512
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356
ethyl 3-(2-phenylethyl)heptanoate
CID 102077330
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
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(3S)-3-methyl-1-phenylpentadecan-4-one
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(3S)-3-methyl-1-phenyltridecan-4-one
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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate?
The IUPAC name of methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate (CID 11246138) is methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate.
What is the SMILES notation for methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate?
The canonical SMILES for methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate is CCCC[C@@H](NC(=O)OC)[C@H](CCc1ccccc1)SCc1ccccc1.
What is the InChIKey of methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate?
The InChIKey is KDJAHZKGXMCULB-YADHBBJMSA-N. The full InChI is InChI=1S/C23H31NO2S/c1-3-4-15-21(24-23(25)26-2)22(17-16-19-11-7-5-8-12-19)27-18-20-13-9-6-10-14-20/h5-14,21-22H,3-4,15-18H2,1-2H3,(H,24,25)/t21-,22+/m1/s1.
What are the key properties of methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate?
methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate has a molecular weight of 385.57 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate is sourced from PubChem (CID 11246138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).