propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate

C26H29NO5S — CID 87297599

IUPACpropan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C(=O)OC(C)C)C(N)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H29NO5S/c1-18(2)31-26(28)25(24(27)17-20-7-5-4-6-8-20)21-11-13-22(14-12-21)32-33(29,30)23-15-9-19(3)10-16-23/h4-16,18,24-25H,17,27H2,1-3H3
InChIKeyQONWDHCSLLRAIB-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.37
Rot. Bonds9

About propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate

propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate (PubChem CID 87297599) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
PubChem CID87297599
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Namepropan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C(=O)OC(C)C)C(N)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H29NO5S/c1-18(2)31-26(28)25(24(27)17-20-7-5-4-6-8-20)21-11-13-22(14-12-21)32-33(29,30)23-15-9-19(3)10-16-23/h4-16,18,24-25H,17,27H2,1-3H3
InChIKeyQONWDHCSLLRAIB-UHFFFAOYSA-N
XLogP4.37
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.37
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

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
tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87297249
tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298306
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510
propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87297963
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994
methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87296862
tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298249
propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87298157

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate?
The IUPAC name of propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate (CID 87297599) is propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate.
What is the SMILES notation for propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate?
The canonical SMILES for propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate is Cc1ccc(S(=O)(=O)Oc2ccc(C(C(=O)OC(C)C)C(N)Cc3ccccc3)cc2)cc1.
What is the InChIKey of propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate?
The InChIKey is QONWDHCSLLRAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-18(2)31-26(28)25(24(27)17-20-7-5-4-6-8-20)21-11-13-22(14-12-21)32-33(29,30)23-15-9-19(3)10-16-23/h4-16,18,24-25H,17,27H2,1-3H3.
What are the key properties of propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate?
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate has a molecular weight of 467.59 g/mol, XLogP of 4.37, 9 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-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate is sourced from PubChem (CID 87297599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).