propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate

C27H31NO5S — CID 87298157

IUPACpropan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
SMILESCC(C)OC(=O)CC(CN)C(Cc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H31NO5S/c1-20(2)32-27(29)18-23(19-28)26(17-21-9-5-3-6-10-21)22-13-15-24(16-14-22)33-34(30,31)25-11-7-4-8-12-25/h3-16,20,23,26H,17-19,28H2,1-2H3
InChIKeyCYLFJHJXWAYACQ-UHFFFAOYSA-N
MW481.61 g/mol
LogP4.70
Rot. Bonds11

About propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate

propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate (PubChem CID 87298157) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
PubChem CID87298157
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Namepropan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
SMILESCC(C)OC(=O)CC(CN)C(Cc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H31NO5S/c1-20(2)32-27(29)18-23(19-28)26(17-21-9-5-3-6-10-21)22-13-15-24(16-14-22)33-34(30,31)25-11-7-4-8-12-25/h3-16,20,23,26H,17-19,28H2,1-2H3
InChIKeyCYLFJHJXWAYACQ-UHFFFAOYSA-N
XLogP4.70
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.70
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 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate
CID 87297962
5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87297981
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
5-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87298279
1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87542228
tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87297249
1-O-(9H-fluoren-9-ylmethyl) 4-O-propan-2-yl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]butanedioate
CID 87298460
propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296654
[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate
CID 87298537
methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate?
The IUPAC name of propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate (CID 87298157) is propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate.
What is the SMILES notation for propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate?
The canonical SMILES for propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate is CC(C)OC(=O)CC(CN)C(Cc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate?
The InChIKey is CYLFJHJXWAYACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-20(2)32-27(29)18-23(19-28)26(17-21-9-5-3-6-10-21)22-13-15-24(16-14-22)33-34(30,31)25-11-7-4-8-12-25/h3-16,20,23,26H,17-19,28H2,1-2H3.
What are the key properties of propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate?
propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate has a molecular weight of 481.61 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate is sourced from PubChem (CID 87298157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).