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

C22H28FNO4S — CID 154643343

IUPACethyl (3S)-3-[[(R)-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+/m0/s1
InChIKeyRKVUYRPAABXTMH-ADXZGYQBSA-N
MW421.53 g/mol
LogP4.45
Rot. Bonds9

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

ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate (PubChem CID 154643343) has the molecular formula C22H28FNO4S and a molecular weight of 421.53 g/mol. Its IUPAC name is ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate
PubChem CID154643343
Molecular FormulaC22H28FNO4S
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Nameethyl (3S)-3-[[(R)-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+/m0/s1
InChIKeyRKVUYRPAABXTMH-ADXZGYQBSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate (CID 154643343) is ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[[(R)-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 (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate?
The InChIKey is RKVUYRPAABXTMH-ADXZGYQBSA-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+/m0/s1.
What are the key properties of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate?
ethyl (3S)-3-[[(R)-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 (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 154643343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).