benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate

C32H31NO7S — CID 87296809

IUPACbenzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CC(CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H31NO7S/c1-24-12-18-30(19-13-24)41(36,37)40-29-16-14-25(15-17-29)20-28(21-31(34)38-22-26-8-4-2-5-9-26)33-32(35)39-23-27-10-6-3-7-11-27/h2-19,28H,20-23H2,1H3,(H,33,35)
InChIKeyLHYRGSIUZUSOMW-UHFFFAOYSA-N
MW573.67 g/mol
LogP5.73
Rot. Bonds12

About benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate

benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 87296809) has the molecular formula C32H31NO7S and a molecular weight of 573.67 g/mol. Its IUPAC name is benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID87296809
Molecular FormulaC32H31NO7S
Molecular Weight573.67 g/mol
Exact Mass573.18
IUPAC Namebenzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CC(CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H31NO7S/c1-24-12-18-30(19-13-24)41(36,37)40-29-16-14-25(15-17-29)20-28(21-31(34)38-22-26-8-4-2-5-9-26)33-32(35)39-23-27-10-6-3-7-11-27/h2-19,28H,20-23H2,1H3,(H,33,35)
InChIKeyLHYRGSIUZUSOMW-UHFFFAOYSA-N
XLogP5.73
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87297453
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510
3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid
CID 162418962
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate
CID 14949493
4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87541703
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
CID 23034546
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate (CID 87296809) is benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate is Cc1ccc(S(=O)(=O)Oc2ccc(CC(CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is LHYRGSIUZUSOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO7S/c1-24-12-18-30(19-13-24)41(36,37)40-29-16-14-25(15-17-29)20-28(21-31(34)38-22-26-8-4-2-5-9-26)33-32(35)39-23-27-10-6-3-7-11-27/h2-19,28H,20-23H2,1H3,(H,33,35).
What are the key properties of benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate?
benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 573.67 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 87296809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).