ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate

C18H24F4N2O4S — CID 140547836

IUPACethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate
SMILESCCOC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cc(NC(=O)C(F)(F)F)ccc1F
InChIInChI=1S/C18H24F4N2O4S/c1-6-28-14(25)10-17(5,24-29(27)16(2,3)4)12-9-11(7-8-13(12)19)23-15(26)18(20,21)22/h7-9,24H,6,10H2,1-5H3,(H,23,26)/t17-,29+/m0/s1
InChIKeyHZHPIPJKAVWYSR-SFNQZPIRSA-N
MW440.46 g/mol
LogP3.55
Rot. Bonds7

About ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate

ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate (PubChem CID 140547836) has the molecular formula C18H24F4N2O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate
PubChem CID140547836
Molecular FormulaC18H24F4N2O4S
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Nameethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate
SMILESCCOC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cc(NC(=O)C(F)(F)F)ccc1F
InChIInChI=1S/C18H24F4N2O4S/c1-6-28-14(25)10-17(5,24-29(27)16(2,3)4)12-9-11(7-8-13(12)19)23-15(26)18(20,21)22/h7-9,24H,6,10H2,1-5H3,(H,23,26)/t17-,29+/m0/s1
InChIKeyHZHPIPJKAVWYSR-SFNQZPIRSA-N
XLogP3.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate with MolForge

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Related Compounds

ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125
2,2,2-trifluoro-N-[4-fluoro-3-[(2S)-4-hydroxy-4-methyl-2-[[(R)-methylsulfinyl]amino]pentan-2-yl]phenyl]acetamide
CID 59250543
ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate
CID 58304253
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
ethyl 3-(2,4-difluorophenyl)-3-(ethylamino)butanoate
CID 65233544
(2S)-2-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]butanamide
CID 79022999
ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
CID 71560373
2-amino-N-(3-fluoro-4-methylphenyl)-2-methylbutanamide
CID 79797233
ethyl 2-[2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-[(2,2,2-trifluoroacetyl)amino]phenyl]acetate
CID 58344055
ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]acetate
CID 60706555
N-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-4-fluorophenyl]-2,2,2-trifluoroacetamide
CID 154043890
ethyl 2-[(3,4-difluorophenyl)carbamoylamino]acetate
CID 17174426

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate?
The IUPAC name of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate (CID 140547836) is ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate.
What is the SMILES notation for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate?
The canonical SMILES for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate is CCOC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cc(NC(=O)C(F)(F)F)ccc1F.
What is the InChIKey of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate?
The InChIKey is HZHPIPJKAVWYSR-SFNQZPIRSA-N. The full InChI is InChI=1S/C18H24F4N2O4S/c1-6-28-14(25)10-17(5,24-29(27)16(2,3)4)12-9-11(7-8-13(12)19)23-15(26)18(20,21)22/h7-9,24H,6,10H2,1-5H3,(H,23,26)/t17-,29+/m0/s1.
What are the key properties of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate?
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate has a molecular weight of 440.46 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate is sourced from PubChem (CID 140547836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).