tert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate

C20H33NO4S — CID 163671687

IUPACtert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate
SMILESCC(C)[C@@H](COCc1ccc(S(=O)C(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4S/c1-14(2)18(21-19(22)25-20(5,6)7)13-24-12-16-8-10-17(11-9-16)26(23)15(3)4/h8-11,14-15,18H,12-13H2,1-7H3,(H,21,22)/t18-,26?/m1/s1
InChIKeyJDCLYEYGJLIJFN-QOBPCVTDSA-N
MW383.55 g/mol
LogP4.27
Rot. Bonds8

About tert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate (PubChem CID 163671687) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate
PubChem CID163671687
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate
SMILESCC(C)[C@@H](COCc1ccc(S(=O)C(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4S/c1-14(2)18(21-19(22)25-20(5,6)7)13-24-12-16-8-10-17(11-9-16)26(23)15(3)4/h8-11,14-15,18H,12-13H2,1-7H3,(H,21,22)/t18-,26?/m1/s1
InChIKeyJDCLYEYGJLIJFN-QOBPCVTDSA-N
XLogP4.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]carbamate
CID 66706655
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[(2S)-5-methyl-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165471088
(2S)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018794
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 138971516
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate
CID 134871262
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
tert-butyl N-[(2S)-3-methyl-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]selanylbutan-2-yl]carbamate
CID 102155878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate (CID 163671687) is tert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate is CC(C)[C@@H](COCc1ccc(S(=O)C(C)C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate?
The InChIKey is JDCLYEYGJLIJFN-QOBPCVTDSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-14(2)18(21-19(22)25-20(5,6)7)13-24-12-16-8-10-17(11-9-16)26(23)15(3)4/h8-11,14-15,18H,12-13H2,1-7H3,(H,21,22)/t18-,26?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate has a molecular weight of 383.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-[(4-propan-2-ylsulfinylphenyl)methoxy]butan-2-yl]carbamate is sourced from PubChem (CID 163671687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).