benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate

C24H22F3NO5S — CID 91225489

IUPACbenzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccc(O)cc1S(=O)(=O)C(F)(F)F)NCc1ccccc1
InChIInChI=1S/C24H22F3NO5S/c25-24(26,27)34(31,32)22-14-20(29)12-11-19(22)13-21(28-15-17-7-3-1-4-8-17)23(30)33-16-18-9-5-2-6-10-18/h1-12,14,21,28-29H,13,15-16H2/t21-/m0/s1
InChIKeyJWFCGKCMRYGXCD-NRFANRHFSA-N
MW493.50 g/mol
LogP4.13
Rot. Bonds9

About benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate

benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate (PubChem CID 91225489) has the molecular formula C24H22F3NO5S and a molecular weight of 493.50 g/mol. Its IUPAC name is benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
PubChem CID91225489
Molecular FormulaC24H22F3NO5S
Molecular Weight493.50 g/mol
Exact Mass493.12
IUPAC Namebenzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccc(O)cc1S(=O)(=O)C(F)(F)F)NCc1ccccc1
InChIInChI=1S/C24H22F3NO5S/c25-24(26,27)34(31,32)22-14-20(29)12-11-19(22)13-21(28-15-17-7-3-1-4-8-17)23(30)33-16-18-9-5-2-6-10-18/h1-12,14,21,28-29H,13,15-16H2/t21-/m0/s1
InChIKeyJWFCGKCMRYGXCD-NRFANRHFSA-N
XLogP4.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 91615653
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 57161815
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
CID 59771694
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
(2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 68859133
(4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate
CID 176897825
benzyl 2-(benzylamino)-2-(4-hydroxyphenyl)acetate
CID 140987113
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635
dibenzyl 2-[[3-[3-[[[1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]methyl]phenyl]phenyl]methylamino]butanedioate
CID 155093736
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The IUPAC name of benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate (CID 91225489) is benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate.
What is the SMILES notation for benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The canonical SMILES for benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate is O=C(OCc1ccccc1)[C@H](Cc1ccc(O)cc1S(=O)(=O)C(F)(F)F)NCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The InChIKey is JWFCGKCMRYGXCD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22F3NO5S/c25-24(26,27)34(31,32)22-14-20(29)12-11-19(22)13-21(28-15-17-7-3-1-4-8-17)23(30)33-16-18-9-5-2-6-10-18/h1-12,14,21,28-29H,13,15-16H2/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate?
benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate has a molecular weight of 493.50 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 91225489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).