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

C30H29NO5S — CID 87298265

IUPACbenzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C(=O)OCc3ccccc3)C(N)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C30H29NO5S/c1-22-12-18-27(19-13-22)37(33,34)36-26-16-14-25(15-17-26)29(28(31)20-23-8-4-2-5-9-23)30(32)35-21-24-10-6-3-7-11-24/h2-19,28-29H,20-21,31H2,1H3
InChIKeyNWUHIGYSDQSYBF-UHFFFAOYSA-N
MW515.63 g/mol
LogP5.16
Rot. Bonds10

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

benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate (PubChem CID 87298265) has the molecular formula C30H29NO5S and a molecular weight of 515.63 g/mol. Its IUPAC name is benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate.

Molecular Properties

Compound Namebenzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
PubChem CID87298265
Molecular FormulaC30H29NO5S
Molecular Weight515.63 g/mol
Exact Mass515.18
IUPAC Namebenzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(C(=O)OCc3ccccc3)C(N)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C30H29NO5S/c1-22-12-18-27(19-13-22)37(33,34)36-26-16-14-25(15-17-26)29(28(31)20-23-8-4-2-5-9-23)30(32)35-21-24-10-6-3-7-11-24/h2-19,28-29H,20-21,31H2,1H3
InChIKeyNWUHIGYSDQSYBF-UHFFFAOYSA-N
XLogP5.16
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.16
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-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87297249
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87298720
tert-butyl 3-amino-2-[3-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298306
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87297453
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118
benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
CID 87296809
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510
methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87296862

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate?
The IUPAC name of benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate (CID 87298265) is benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate.
What is the SMILES notation for benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate?
The canonical SMILES for benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate is Cc1ccc(S(=O)(=O)Oc2ccc(C(C(=O)OCc3ccccc3)C(N)Cc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate?
The InChIKey is NWUHIGYSDQSYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO5S/c1-22-12-18-27(19-13-22)37(33,34)36-26-16-14-25(15-17-26)29(28(31)20-23-8-4-2-5-9-23)30(32)35-21-24-10-6-3-7-11-24/h2-19,28-29H,20-21,31H2,1H3.
What are the key properties of benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate?
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate has a molecular weight of 515.63 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate is sourced from PubChem (CID 87298265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).