tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate

C22H28FNO6S2 — CID 102082029

IUPACtert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28FNO6S2/c1-16(2)19(24-20(25)30-21(3,4)5)22(23,31(26,27)17-12-8-6-9-13-17)32(28,29)18-14-10-7-11-15-18/h6-16,19H,1-5H3,(H,24,25)/t19-/m0/s1
InChIKeyKZVXVFBEYNJDJD-IBGZPJMESA-N
MW485.60 g/mol
LogP4.11
Rot. Bonds7

About tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate (PubChem CID 102082029) has the molecular formula C22H28FNO6S2 and a molecular weight of 485.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate
PubChem CID102082029
Molecular FormulaC22H28FNO6S2
Molecular Weight485.60 g/mol
Exact Mass485.13
IUPAC Nametert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28FNO6S2/c1-16(2)19(24-20(25)30-21(3,4)5)22(23,31(26,27)17-12-8-6-9-13-17)32(28,29)18-14-10-7-11-15-18/h6-16,19H,1-5H3,(H,24,25)/t19-/m0/s1
InChIKeyKZVXVFBEYNJDJD-IBGZPJMESA-N
XLogP4.11
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate
CID 25030466
tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate
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tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
CID 175456557
tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate
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tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate
CID 11069210
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 59536907
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate (CID 102082029) is tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate?
The InChIKey is KZVXVFBEYNJDJD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28FNO6S2/c1-16(2)19(24-20(25)30-21(3,4)5)22(23,31(26,27)17-12-8-6-9-13-17)32(28,29)18-14-10-7-11-15-18/h6-16,19H,1-5H3,(H,24,25)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate has a molecular weight of 485.60 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 102082029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).