benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate

C19H21NO6S — CID 23034384

IUPACbenzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
SMILESCC(=O)NC(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO6S/c1-14(21)20-18(19(22)25-13-16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)26-27(2,23)24/h3-11,18H,12-13H2,1-2H3,(H,20,21)
InChIKeyALSUQQBBQVRSGT-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.82
Rot. Bonds8

About benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate

benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate (PubChem CID 23034384) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
PubChem CID23034384
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Namebenzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
SMILESCC(=O)NC(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO6S/c1-14(21)20-18(19(22)25-13-16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)26-27(2,23)24/h3-11,18H,12-13H2,1-2H3,(H,20,21)
InChIKeyALSUQQBBQVRSGT-UHFFFAOYSA-N
XLogP1.82
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.82
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 (2S)-2-acetamido-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446530
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034543
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate
CID 87296950
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 22865050
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584
fluoro 2-acetamido-3-phenylpropanoate
CID 171034994

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate?
The IUPAC name of benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate (CID 23034384) is benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate.
What is the SMILES notation for benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate?
The canonical SMILES for benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate is CC(=O)NC(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate?
The InChIKey is ALSUQQBBQVRSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-14(21)20-18(19(22)25-13-16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)26-27(2,23)24/h3-11,18H,12-13H2,1-2H3,(H,20,21).
What are the key properties of benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate?
benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate has a molecular weight of 391.45 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate is sourced from PubChem (CID 23034384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).