benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate

C27H29NO7S — CID 87296950

IUPACbenzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate
SMILESCS(=O)(=O)Oc1ccc(CC(CNC(=O)OCc2ccccc2)CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H29NO7S/c1-36(31,32)35-25-14-12-21(13-15-25)16-24(17-26(29)33-19-22-8-4-2-5-9-22)18-28-27(30)34-20-23-10-6-3-7-11-23/h2-15,24H,16-20H2,1H3,(H,28,30)
InChIKeyJIAOHHVTULUNGD-UHFFFAOYSA-N
MW511.60 g/mol
LogP4.24
Rot. Bonds12

About benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate

benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate (PubChem CID 87296950) has the molecular formula C27H29NO7S and a molecular weight of 511.60 g/mol. Its IUPAC name is benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate
PubChem CID87296950
Molecular FormulaC27H29NO7S
Molecular Weight511.60 g/mol
Exact Mass511.17
IUPAC Namebenzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate
SMILESCS(=O)(=O)Oc1ccc(CC(CNC(=O)OCc2ccccc2)CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H29NO7S/c1-36(31,32)35-25-14-12-21(13-15-25)16-24(17-26(29)33-19-22-8-4-2-5-9-22)18-28-27(30)34-20-23-10-6-3-7-11-23/h2-15,24H,16-20H2,1H3,(H,28,30)
InChIKeyJIAOHHVTULUNGD-UHFFFAOYSA-N
XLogP4.24
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.24
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
benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034384
benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297128
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87541703
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034543
dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
CID 87297247
[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 141014757
benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
CID 87296809
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
5-methyl-3-(phenylmethoxycarbonylaminomethyl)hexanoic acid
CID 65495181
[4-(thiophen-2-ylcarbamoyloxymethyl)phenyl] methanesulfonate
CID 57136323

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate (CID 87296950) is benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate is CS(=O)(=O)Oc1ccc(CC(CNC(=O)OCc2ccccc2)CC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is JIAOHHVTULUNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO7S/c1-36(31,32)35-25-14-12-21(13-15-25)16-24(17-26(29)33-19-22-8-4-2-5-9-22)18-28-27(30)34-20-23-10-6-3-7-11-23/h2-15,24H,16-20H2,1H3,(H,28,30).
What are the key properties of benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate?
benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 511.60 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 87296950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).