ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate

C16H24FNO4S — CID 154643173

IUPACethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccc(OC)c(F)c1
InChIInChI=1S/C16H24FNO4S/c1-6-22-15(19)10-13(18-23(20)16(2,3)4)11-7-8-14(21-5)12(17)9-11/h7-9,13,18H,6,10H2,1-5H3/t13-,23+/m0/s1
InChIKeyXVUPAODJECDBBZ-ZAMGYDSWSA-N
MW345.44 g/mol
LogP2.88
Rot. Bonds7

About ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate

ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate (PubChem CID 154643173) has the molecular formula C16H24FNO4S and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
PubChem CID154643173
Molecular FormulaC16H24FNO4S
Molecular Weight345.44 g/mol
Exact Mass345.14
IUPAC Nameethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccc(OC)c(F)c1
InChIInChI=1S/C16H24FNO4S/c1-6-22-15(19)10-13(18-23(20)16(2,3)4)11-7-8-14(21-5)12(17)9-11/h7-9,13,18H,6,10H2,1-5H3/t13-,23+/m0/s1
InChIKeyXVUPAODJECDBBZ-ZAMGYDSWSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
CID 151732543
ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane
CID 164956290
chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 159788654
methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 169493814
ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate
CID 146182897
ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate
CID 163484354
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
ethyl 5-amino-5-(3-fluoro-4-methoxyphenyl)-3-methylpentanoate
CID 62941655
3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propanamide
CID 65236183
ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate
CID 101363850
ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
CID 82366944

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate (CID 154643173) is ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate is CCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccc(OC)c(F)c1.
What is the InChIKey of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate?
The InChIKey is XVUPAODJECDBBZ-ZAMGYDSWSA-N. The full InChI is InChI=1S/C16H24FNO4S/c1-6-22-15(19)10-13(18-23(20)16(2,3)4)11-7-8-14(21-5)12(17)9-11/h7-9,13,18H,6,10H2,1-5H3/t13-,23+/m0/s1.
What are the key properties of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate?
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate has a molecular weight of 345.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 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-(3-fluoro-4-methoxyphenyl)propanoate is sourced from PubChem (CID 154643173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).