tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate

C18H27ClFNO3S — CID 90375567

IUPACtert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cccc(Cl)c1F
InChIInChI=1S/C18H27ClFNO3S/c1-16(2,3)24-14(22)11-18(7,21-25(23)17(4,5)6)12-9-8-10-13(19)15(12)20/h8-10,21H,11H2,1-7H3/t18-,25+/m0/s1
InChIKeyWNSIQDOWHSEHIJ-AVRWGWEMSA-N
MW391.94 g/mol
LogP4.48
Rot. Bonds5

About tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate

tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate (PubChem CID 90375567) has the molecular formula C18H27ClFNO3S and a molecular weight of 391.94 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate
PubChem CID90375567
Molecular FormulaC18H27ClFNO3S
Molecular Weight391.94 g/mol
Exact Mass391.14
IUPAC Nametert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cccc(Cl)c1F
InChIInChI=1S/C18H27ClFNO3S/c1-16(2,3)24-14(22)11-18(7,21-25(23)17(4,5)6)12-9-8-10-13(19)15(12)20/h8-10,21H,11H2,1-7H3/t18-,25+/m0/s1
InChIKeyWNSIQDOWHSEHIJ-AVRWGWEMSA-N
XLogP4.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate with MolForge

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Related Compounds

tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 88589033
tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59250801
(R)-N-[(2S)-2-(2-fluoro-3-methylphenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 126486674
tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
CID 170857454
methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate
CID 140758091
N-[2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 126569921
(R)-N-[(2S)-2-(2,3-difluorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 126569920
tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate
CID 71560252
tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate
CID 146308139
N-[(2R,4S)-2-(2,3-difluorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373007
methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate
CID 66579814
2-(3-chloro-2-fluorophenyl)-2-fluoropropanoic acid
CID 171559889

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate?
The IUPAC name of tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate (CID 90375567) is tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate is CC(C)(C)OC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate?
The InChIKey is WNSIQDOWHSEHIJ-AVRWGWEMSA-N. The full InChI is InChI=1S/C18H27ClFNO3S/c1-16(2,3)24-14(22)11-18(7,21-25(23)17(4,5)6)12-9-8-10-13(19)15(12)20/h8-10,21H,11H2,1-7H3/t18-,25+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate?
tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate has a molecular weight of 391.94 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate is sourced from PubChem (CID 90375567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).