tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate

C17H25NO3S — CID 146165550

IUPACtert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)c1ccc(C(C)=O)cc1
InChIInChI=1S/C17H25NO3S/c1-12(19)13-6-8-14(9-7-13)15(10-11-22-5)18-16(20)21-17(2,3)4/h6-9,15H,10-11H2,1-5H3,(H,18,20)/t15-/m0/s1
InChIKeyCHQFTAJQTIAGJY-HNNXBMFYSA-N
MW323.46 g/mol
LogP4.21
Rot. Bonds6

About tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate

tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate (PubChem CID 146165550) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate
PubChem CID146165550
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Nametert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)c1ccc(C(C)=O)cc1
InChIInChI=1S/C17H25NO3S/c1-12(19)13-6-8-14(9-7-13)15(10-11-22-5)18-16(20)21-17(2,3)4/h6-9,15H,10-11H2,1-5H3,(H,18,20)/t15-/m0/s1
InChIKeyCHQFTAJQTIAGJY-HNNXBMFYSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
tert-butyl N-[(1S)-1-(4-fluorophenyl)-4-oxohexyl]carbamate
CID 146633642
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate
CID 122432663
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
[4-[(1S)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
CID 90918476
tert-butyl N-[1-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 3792914
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate (CID 146165550) is tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate is CSCC[C@H](NC(=O)OC(C)(C)C)c1ccc(C(C)=O)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate?
The InChIKey is CHQFTAJQTIAGJY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-12(19)13-6-8-14(9-7-13)15(10-11-22-5)18-16(20)21-17(2,3)4/h6-9,15H,10-11H2,1-5H3,(H,18,20)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate?
tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate has a molecular weight of 323.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate is sourced from PubChem (CID 146165550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).