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

C27H29NO6S — CID 87297453

IUPACbenzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
SMILESCC(=O)NCC(CC(=O)OCc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H29NO6S/c1-20-8-14-26(15-9-20)35(31,32)34-25-12-10-22(11-13-25)16-24(18-28-21(2)29)17-27(30)33-19-23-6-4-3-5-7-23/h3-15,24H,16-19H2,1-2H3,(H,28,29)
InChIKeyYUVHJPPKMWWFPJ-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.19
Rot. Bonds11

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

benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate (PubChem CID 87297453) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate.

Molecular Properties

Compound Namebenzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
PubChem CID87297453
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Namebenzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
SMILESCC(=O)NCC(CC(=O)OCc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H29NO6S/c1-20-8-14-26(15-9-20)35(31,32)34-25-12-10-22(11-13-25)16-24(18-28-21(2)29)17-27(30)33-19-23-6-4-3-5-7-23/h3-15,24H,16-19H2,1-2H3,(H,28,29)
InChIKeyYUVHJPPKMWWFPJ-UHFFFAOYSA-N
XLogP4.19
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.19
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 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
CID 87296809
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate
CID 87296950
benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297577
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87541703
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate
CID 87297010
propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296654
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87298182
benzyl 3-[[(E)-2-benzamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoyl]amino]propanoate
CID 5350044

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate?
The IUPAC name of benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate (CID 87297453) is benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate.
What is the SMILES notation for benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate?
The canonical SMILES for benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate is CC(=O)NCC(CC(=O)OCc1ccccc1)Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate?
The InChIKey is YUVHJPPKMWWFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-20-8-14-26(15-9-20)35(31,32)34-25-12-10-22(11-13-25)16-24(18-28-21(2)29)17-27(30)33-19-23-6-4-3-5-7-23/h3-15,24H,16-19H2,1-2H3,(H,28,29).
What are the key properties of benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate?
benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate has a molecular weight of 495.60 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate is sourced from PubChem (CID 87297453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).