tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate

C17H28N2O4S — CID 110315342

IUPACtert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate
SMILESCc1ccc(CS(=O)(=O)N(C)C[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H28N2O4S/c1-13-7-9-15(10-8-13)12-24(21,22)19(6)11-14(2)18-16(20)23-17(3,4)5/h7-10,14H,11-12H2,1-6H3,(H,18,20)/t14-/m0/s1
InChIKeyAVYNSVWXJOBZNN-AWEZNQCLSA-N
MW356.49 g/mol
LogP2.67
Rot. Bonds6

About tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate (PubChem CID 110315342) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate
PubChem CID110315342
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Nametert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate
SMILESCc1ccc(CS(=O)(=O)N(C)C[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H28N2O4S/c1-13-7-9-15(10-8-13)12-24(21,22)19(6)11-14(2)18-16(20)23-17(3,4)5/h7-10,14H,11-12H2,1-6H3,(H,18,20)/t14-/m0/s1
InChIKeyAVYNSVWXJOBZNN-AWEZNQCLSA-N
XLogP2.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-[benzenesulfonyl(methyl)amino]propan-2-yl]carbamate
CID 110315307
tert-butyl N-[(2S)-1-[methyl-(4-propan-2-ylphenyl)sulfonylamino]propan-2-yl]carbamate
CID 110315317
tert-butyl N-[(4-methylphenyl)methylsulfonyl]carbamate
CID 159326280
tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate
CID 102729509
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424
tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate
CID 177166633
tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate (CID 110315342) is tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate is Cc1ccc(CS(=O)(=O)N(C)C[C@H](C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate?
The InChIKey is AVYNSVWXJOBZNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-13-7-9-15(10-8-13)12-24(21,22)19(6)11-14(2)18-16(20)23-17(3,4)5/h7-10,14H,11-12H2,1-6H3,(H,18,20)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate has a molecular weight of 356.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 110315342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).