tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate

C19H28F3NO4S — CID 71560252

IUPACtert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate
SMILESCOc1cccc([C@](CC(=O)OC(C)(C)C)(N[S@@](=O)C(C)(C)C)C(F)(F)F)c1
InChIInChI=1S/C19H28F3NO4S/c1-16(2,3)27-15(24)12-18(19(20,21)22,23-28(25)17(4,5)6)13-9-8-10-14(11-13)26-7/h8-11,23H,12H2,1-7H3/t18-,28-/m0/s1
InChIKeyPRHKVZKQDGCQHB-JMQGSBJISA-N
MW423.50 g/mol
LogP4.24
Rot. Bonds6

About tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate

tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate (PubChem CID 71560252) has the molecular formula C19H28F3NO4S and a molecular weight of 423.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate
PubChem CID71560252
Molecular FormulaC19H28F3NO4S
Molecular Weight423.50 g/mol
Exact Mass423.17
IUPAC Nametert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate
SMILESCOc1cccc([C@](CC(=O)OC(C)(C)C)(N[S@@](=O)C(C)(C)C)C(F)(F)F)c1
InChIInChI=1S/C19H28F3NO4S/c1-16(2,3)27-15(24)12-18(19(20,21)22,23-28(25)17(4,5)6)13-9-8-10-14(11-13)26-7/h8-11,23H,12H2,1-7H3/t18-,28-/m0/s1
InChIKeyPRHKVZKQDGCQHB-JMQGSBJISA-N
XLogP4.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate with MolForge

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Related Compounds

tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate
CID 78111880
2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
CID 102597881
(2S)-1,1,1-trifluoro-2-(3-methoxyphenyl)propan-2-ol
CID 166750619
tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate
CID 90375567
3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91405046
1-fluoro-1-(3-methoxyphenyl)ethanol
CID 174577353
1-methoxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
CID 176900068
tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate
CID 122212187
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
tert-butyl 2-[(3-methoxyphenyl)methylamino]acetate
CID 18698419
tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate
CID 116659124
tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59250801

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate?
The IUPAC name of tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate (CID 71560252) is tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate is COc1cccc([C@](CC(=O)OC(C)(C)C)(N[S@@](=O)C(C)(C)C)C(F)(F)F)c1.
What is the InChIKey of tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate?
The InChIKey is PRHKVZKQDGCQHB-JMQGSBJISA-N. The full InChI is InChI=1S/C19H28F3NO4S/c1-16(2,3)27-15(24)12-18(19(20,21)22,23-28(25)17(4,5)6)13-9-8-10-14(11-13)26-7/h8-11,23H,12H2,1-7H3/t18-,28-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate?
tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate has a molecular weight of 423.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate is sourced from PubChem (CID 71560252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).