tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate

C19H31NO3S — CID 67395736

IUPACtert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
SMILESCC(C)[C@@H](N[S@@](=O)C(C)(C)C)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H31NO3S/c1-13(2)16(20-24(22)19(6,7)8)14-10-9-11-15(12-14)17(21)23-18(3,4)5/h9-13,16,20H,1-8H3/t16-,24+/m1/s1
InChIKeyGAJQYONWUUFZHO-GYCJOSAFSA-N
MW353.53 g/mol
LogP4.39
Rot. Bonds5

About tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate

tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate (PubChem CID 67395736) has the molecular formula C19H31NO3S and a molecular weight of 353.53 g/mol. Its IUPAC name is tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
PubChem CID67395736
Molecular FormulaC19H31NO3S
Molecular Weight353.53 g/mol
Exact Mass353.20
IUPAC Nametert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
SMILESCC(C)[C@@H](N[S@@](=O)C(C)(C)C)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H31NO3S/c1-13(2)16(20-24(22)19(6,7)8)14-10-9-11-15(12-14)17(21)23-18(3,4)5/h9-13,16,20H,1-8H3/t16-,24+/m1/s1
InChIKeyGAJQYONWUUFZHO-GYCJOSAFSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate with MolForge

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Related Compounds

tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate
CID 76779879
tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate
CID 67396235
methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 71664952
tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate
CID 123261488
tert-butyl 3-[(1R)-1-aminopropyl]benzoate
CID 66935281
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate
CID 67395689
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
methyl 3-[(2R)-1-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 174522525
tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate
CID 77277711
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-iodobenzoate
CID 18386959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate?
The IUPAC name of tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate (CID 67395736) is tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate.
What is the SMILES notation for tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate?
The canonical SMILES for tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate is CC(C)[C@@H](N[S@@](=O)C(C)(C)C)c1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate?
The InChIKey is GAJQYONWUUFZHO-GYCJOSAFSA-N. The full InChI is InChI=1S/C19H31NO3S/c1-13(2)16(20-24(22)19(6,7)8)14-10-9-11-15(12-14)17(21)23-18(3,4)5/h9-13,16,20H,1-8H3/t16-,24+/m1/s1.
What are the key properties of tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate?
tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate has a molecular weight of 353.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate is sourced from PubChem (CID 67395736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).