propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate

C26H29NO5S — CID 87297962

IUPACpropan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate
SMILESCC(C)OC(=O)CC(Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)NCc1ccccc1
InChIInChI=1S/C26H29NO5S/c1-20(2)31-26(28)18-23(27-19-22-9-5-3-6-10-22)17-21-13-15-24(16-14-21)32-33(29,30)25-11-7-4-8-12-25/h3-16,20,23,27H,17-19H2,1-2H3
InChIKeyPJZSNGGAEWYSPB-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.50
Rot. Bonds11

About propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate

propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate (PubChem CID 87297962) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate
PubChem CID87297962
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Namepropan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate
SMILESCC(C)OC(=O)CC(Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)NCc1ccccc1
InChIInChI=1S/C26H29NO5S/c1-20(2)31-26(28)18-23(27-19-22-9-5-3-6-10-22)17-21-13-15-24(16-14-21)32-33(29,30)25-11-7-4-8-12-25/h3-16,20,23,27H,17-19H2,1-2H3
InChIKeyPJZSNGGAEWYSPB-UHFFFAOYSA-N
XLogP4.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.50
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 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87297963
propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296654
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87298157
methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294
benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
CID 87296809
4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190
methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
CID 45377600
tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034449
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
CID 23034546

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate?
The IUPAC name of propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate (CID 87297962) is propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate.
What is the SMILES notation for propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate?
The canonical SMILES for propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate is CC(C)OC(=O)CC(Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)NCc1ccccc1.
What is the InChIKey of propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate?
The InChIKey is PJZSNGGAEWYSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-20(2)31-26(28)18-23(27-19-22-9-5-3-6-10-22)17-21-13-15-24(16-14-21)32-33(29,30)25-11-7-4-8-12-25/h3-16,20,23,27H,17-19H2,1-2H3.
What are the key properties of propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate?
propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate has a molecular weight of 467.59 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate is sourced from PubChem (CID 87297962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).