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

C41H52F2N2O7S — CID 164956290

IUPACethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane
SMILESC.CCOC(=O)C[C@H](N)c1ccc(OCc2ccccc2)c(F)c1.CCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C22H28FNO4S.C18H20FNO3.CH4/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;1-2-22-18(21)11-16(20)14-8-9-17(15(19)10-14)23-12-13-6-4-3-5-7-13;/h6-13,19,24H,5,14-15H2,1-4H3;3-10,16H,2,11-12,20H2,1H3;1H4/t19-,29+;16-;/m00./s1
InChIKeyBFEVKZAUUKVMSB-SEZLLUPASA-N
MW754.94 g/mol
LogP8.44
Rot. Bonds16

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

ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane (PubChem CID 164956290) has the molecular formula C41H52F2N2O7S and a molecular weight of 754.94 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane
PubChem CID164956290
Molecular FormulaC41H52F2N2O7S
Molecular Weight754.94 g/mol
Exact Mass754.35
IUPAC Nameethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane
SMILESC.CCOC(=O)C[C@H](N)c1ccc(OCc2ccccc2)c(F)c1.CCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C22H28FNO4S.C18H20FNO3.CH4/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;1-2-22-18(21)11-16(20)14-8-9-17(15(19)10-14)23-12-13-6-4-3-5-7-13;/h6-13,19,24H,5,14-15H2,1-4H3;3-10,16H,2,11-12,20H2,1H3;1H4/t19-,29+;16-;/m00./s1
InChIKeyBFEVKZAUUKVMSB-SEZLLUPASA-N
XLogP8.44
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.94
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl (3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
CID 151732543
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 (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate
CID 146182897
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762
ethyl (3R)-3-amino-3-(2-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171214311
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834
methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 169493814

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane?
The IUPAC name of 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) is ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane is C.CCOC(=O)C[C@H](N)c1ccc(OCc2ccccc2)c(F)c1.CCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccc(OCc2ccccc2)c(F)c1.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane?
The InChIKey is BFEVKZAUUKVMSB-SEZLLUPASA-N. The full InChI is InChI=1S/C22H28FNO4S.C18H20FNO3.CH4/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;1-2-22-18(21)11-16(20)14-8-9-17(15(19)10-14)23-12-13-6-4-3-5-7-13;/h6-13,19,24H,5,14-15H2,1-4H3;3-10,16H,2,11-12,20H2,1H3;1H4/t19-,29+;16-;/m00./s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane?
ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane has a molecular weight of 754.94 g/mol, XLogP of 8.44, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;methane is sourced from PubChem (CID 164956290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).