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

C19H18F3NO6S — CID 91615653

IUPACbenzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1S(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C19H18F3NO6S/c1-12(24)23-16(18(26)29-11-13-5-3-2-4-6-13)9-14-7-8-15(25)10-17(14)30(27,28)19(20,21)22/h2-8,10,16,25H,9,11H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyVPCNNKRDTIHPRH-INIZCTEOSA-N
MW445.42 g/mol
LogP2.48
Rot. Bonds7

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

benzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate (PubChem CID 91615653) has the molecular formula C19H18F3NO6S and a molecular weight of 445.42 g/mol. Its IUPAC name is benzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
PubChem CID91615653
Molecular FormulaC19H18F3NO6S
Molecular Weight445.42 g/mol
Exact Mass445.08
IUPAC Namebenzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1S(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C19H18F3NO6S/c1-12(24)23-16(18(26)29-11-13-5-3-2-4-6-13)9-14-7-8-15(25)10-17(14)30(27,28)19(20,21)22/h2-8,10,16,25H,9,11H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyVPCNNKRDTIHPRH-INIZCTEOSA-N
XLogP2.48
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 91225489
benzyl (2S)-2-acetamido-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446530
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 57161815
benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034384
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 67600346
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
CID 57148756
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
benzyl (2S)-2-[(4-ethoxy-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 155179952
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The IUPAC name of benzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate (CID 91615653) is benzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate.
What is the SMILES notation for benzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The canonical SMILES for benzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate is CC(=O)N[C@@H](Cc1ccc(O)cc1S(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The InChIKey is VPCNNKRDTIHPRH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18F3NO6S/c1-12(24)23-16(18(26)29-11-13-5-3-2-4-6-13)9-14-7-8-15(25)10-17(14)30(27,28)19(20,21)22/h2-8,10,16,25H,9,11H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate?
benzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate has a molecular weight of 445.42 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 91615653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).