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

C26H29NO5S — CID 87297963

IUPACpropan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
SMILESCC(C)OC(=O)CC(N)C(Cc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H29NO5S/c1-19(2)31-26(28)18-25(27)24(17-20-9-5-3-6-10-20)21-13-15-22(16-14-21)32-33(29,30)23-11-7-4-8-12-23/h3-16,19,24-25H,17-18,27H2,1-2H3
InChIKeyOMLQTEALWCOBMV-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.45
Rot. Bonds10

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

propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate (PubChem CID 87297963) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
PubChem CID87297963
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Namepropan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
SMILESCC(C)OC(=O)CC(N)C(Cc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H29NO5S/c1-19(2)31-26(28)18-25(27)24(17-20-9-5-3-6-10-20)21-13-15-22(16-14-21)32-33(29,30)23-11-7-4-8-12-23/h3-16,19,24-25H,17-18,27H2,1-2H3
InChIKeyOMLQTEALWCOBMV-UHFFFAOYSA-N
XLogP4.45
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.45
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-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87298157
propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate
CID 87297962
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87297249
1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87542228
tert-butyl 4-amino-3-(4-methylsulfonyloxyphenyl)-5-phenylpentanoate
CID 87296889
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
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
methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87296862

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate?
The IUPAC name of propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate (CID 87297963) is propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate.
What is the SMILES notation for propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate?
The canonical SMILES for propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate is CC(C)OC(=O)CC(N)C(Cc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate?
The InChIKey is OMLQTEALWCOBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-19(2)31-26(28)18-25(27)24(17-20-9-5-3-6-10-20)21-13-15-22(16-14-21)32-33(29,30)23-11-7-4-8-12-23/h3-16,19,24-25H,17-18,27H2,1-2H3.
What are the key properties of propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate?
propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate has a molecular weight of 467.59 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate is sourced from PubChem (CID 87297963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).