methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate

C23H23NO5S — CID 87297801

IUPACmethyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)NCc1ccccc1
InChIInChI=1S/C23H23NO5S/c1-28-23(25)22(24-17-19-8-4-2-5-9-19)16-18-12-14-20(15-13-18)29-30(26,27)21-10-6-3-7-11-21/h2-15,22,24H,16-17H2,1H3/t22-/m0/s1
InChIKeyFTWOBZZPTREPMY-QFIPXVFZSA-N
MW425.51 g/mol
LogP3.33
Rot. Bonds9

About methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate

methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate (PubChem CID 87297801) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
PubChem CID87297801
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Namemethyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)NCc1ccccc1
InChIInChI=1S/C23H23NO5S/c1-28-23(25)22(24-17-19-8-4-2-5-9-19)16-18-12-14-20(15-13-18)29-30(26,27)21-10-6-3-7-11-21/h2-15,22,24H,16-17H2,1H3/t22-/m0/s1
InChIKeyFTWOBZZPTREPMY-QFIPXVFZSA-N
XLogP3.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296654
methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
CID 45377600
methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294
propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate
CID 87297962
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034449
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635
methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87296862

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate?
The IUPAC name of methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate (CID 87297801) is methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate is COC(=O)[C@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)NCc1ccccc1.
What is the InChIKey of methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate?
The InChIKey is FTWOBZZPTREPMY-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-28-23(25)22(24-17-19-8-4-2-5-9-19)16-18-12-14-20(15-13-18)29-30(26,27)21-10-6-3-7-11-21/h2-15,22,24H,16-17H2,1H3/t22-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate?
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate has a molecular weight of 425.51 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate is sourced from PubChem (CID 87297801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).