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

C22H28FNO4S — CID 151732543

IUPACethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C22H28FNO4S/c1-5-27-21(25)14-19(24-29(26)22(2,3)4)17-11-12-20(18(23)13-17)28-15-16-9-7-6-8-10-16/h6-13,19,24H,5,14-15H2,1-4H3/t19-,29+/m1/s1
InChIKeyRKVUYRPAABXTMH-XBBWARJSSA-N
MW421.53 g/mol
LogP4.45
Rot. Bonds9

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

ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate (PubChem CID 151732543) has the molecular formula C22H28FNO4S and a molecular weight of 421.53 g/mol. Its IUPAC name is ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
PubChem CID151732543
Molecular FormulaC22H28FNO4S
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Nameethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C22H28FNO4S/c1-5-27-21(25)14-19(24-29(26)22(2,3)4)17-11-12-20(18(23)13-17)28-15-16-9-7-6-8-10-16/h6-13,19,24H,5,14-15H2,1-4H3/t19-,29+/m1/s1
InChIKeyRKVUYRPAABXTMH-XBBWARJSSA-N
XLogP4.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate with MolForge

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Related Compounds

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
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate
CID 146182897
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762
methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 169493814
1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 115582207
ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate
CID 163484354
methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate
CID 101209658
ethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 117486957
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate (CID 151732543) is ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate is CCOC(=O)C[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(OCc2ccccc2)c(F)c1.
What is the InChIKey of ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate?
The InChIKey is RKVUYRPAABXTMH-XBBWARJSSA-N. The full InChI is InChI=1S/C22H28FNO4S/c1-5-27-21(25)14-19(24-29(26)22(2,3)4)17-11-12-20(18(23)13-17)28-15-16-9-7-6-8-10-16/h6-13,19,24H,5,14-15H2,1-4H3/t19-,29+/m1/s1.
What are the key properties of ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate?
ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate has a molecular weight of 421.53 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 151732543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).