ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate

C18H25BrFNO4S — CID 130377125

IUPACethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
SMILESCCOC(=O)CC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C18H25BrFNO4S/c1-6-25-16(23)10-13(22)11-18(5,21-26(24)17(2,3)4)14-9-12(19)7-8-15(14)20/h7-9,21H,6,10-11H2,1-5H3/t18-,26+/m0/s1
InChIKeyKFNRYCVPFDKWOW-HFJWLAOPSA-N
MW450.37 g/mol
LogP3.77
Rot. Bonds8

About ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate

ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate (PubChem CID 130377125) has the molecular formula C18H25BrFNO4S and a molecular weight of 450.37 g/mol. Its IUPAC name is ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate.

Molecular Properties

Compound Nameethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
PubChem CID130377125
Molecular FormulaC18H25BrFNO4S
Molecular Weight450.37 g/mol
Exact Mass449.07
IUPAC Nameethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
SMILESCCOC(=O)CC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C18H25BrFNO4S/c1-6-25-16(23)10-13(22)11-18(5,21-26(24)17(2,3)4)14-9-12(19)7-8-15(14)20/h7-9,21H,6,10-11H2,1-5H3/t18-,26+/m0/s1
InChIKeyKFNRYCVPFDKWOW-HFJWLAOPSA-N
XLogP3.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]butanoate
CID 140547836
ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate
CID 88994767
N-[2-(5-bromo-2-fluorophenyl)-4-fluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90375303
(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409300
ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 82973567
(2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide
CID 132526490
(R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 161427209
N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide
CID 86715945
N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373049
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680
tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 88589033
methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate
CID 66579814

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate?
The IUPAC name of ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate (CID 130377125) is ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate.
What is the SMILES notation for ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate?
The canonical SMILES for ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate is CCOC(=O)CC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cc(Br)ccc1F.
What is the InChIKey of ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate?
The InChIKey is KFNRYCVPFDKWOW-HFJWLAOPSA-N. The full InChI is InChI=1S/C18H25BrFNO4S/c1-6-25-16(23)10-13(22)11-18(5,21-26(24)17(2,3)4)14-9-12(19)7-8-15(14)20/h7-9,21H,6,10-11H2,1-5H3/t18-,26+/m0/s1.
What are the key properties of ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate?
ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate has a molecular weight of 450.37 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate is sourced from PubChem (CID 130377125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).