2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid

C17H17NO7S — CID 87297584

IUPAC2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCS(=O)(=O)Oc1ccc(C(NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H17NO7S/c1-26(22,23)25-14-9-7-13(8-10-14)15(16(19)20)18-17(21)24-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyBMNGWPLGJUIAKA-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.08
Rot. Bonds7

About 2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid

2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 87297584) has the molecular formula C17H17NO7S and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID87297584
Molecular FormulaC17H17NO7S
Molecular Weight379.39 g/mol
Exact Mass379.07
IUPAC Name2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESCS(=O)(=O)Oc1ccc(C(NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H17NO7S/c1-26(22,23)25-14-9-7-13(8-10-14)15(16(19)20)18-17(21)24-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyBMNGWPLGJUIAKA-UHFFFAOYSA-N
XLogP2.08
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510
benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297128
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
2-(3,5-dichlorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309293
benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034384
dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
CID 87297247
benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate
CID 87296950
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid (CID 87297584) is 2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid is CS(=O)(=O)Oc1ccc(C(NC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is BMNGWPLGJUIAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7S/c1-26(22,23)25-14-9-7-13(8-10-14)15(16(19)20)18-17(21)24-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 379.39 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 87297584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).