(2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H24FNO7S — CID 54442899

IUPAC(2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2F)cc1
InChIInChI=1S/C21H24FNO7S/c1-13-9-11-14(12-10-13)31(27,28)30-18(19(24)25)17(15-7-5-6-8-16(15)22)23-20(26)29-21(2,3)4/h5-12,17-18H,1-4H3,(H,23,26)(H,24,25)/t17-,18+/m0/s1
InChIKeyWPKASBQUTMRSJF-ZWKOTPCHSA-N
MW453.49 g/mol
LogP3.56
Rot. Bonds7

About (2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 54442899) has the molecular formula C21H24FNO7S and a molecular weight of 453.49 g/mol. Its IUPAC name is (2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID54442899
Molecular FormulaC21H24FNO7S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name(2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2F)cc1
InChIInChI=1S/C21H24FNO7S/c1-13-9-11-14(12-10-13)31(27,28)30-18(19(24)25)17(15-7-5-6-8-16(15)22)23-20(26)29-21(2,3)4/h5-12,17-18H,1-4H3,(H,23,26)(H,24,25)/t17-,18+/m0/s1
InChIKeyWPKASBQUTMRSJF-ZWKOTPCHSA-N
XLogP3.56
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 54442899) is (2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ccc(S(=O)(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2F)cc1.
What is the InChIKey of (2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is WPKASBQUTMRSJF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H24FNO7S/c1-13-9-11-14(12-10-13)31(27,28)30-18(19(24)25)17(15-7-5-6-8-16(15)22)23-20(26)29-21(2,3)4/h5-12,17-18H,1-4H3,(H,23,26)(H,24,25)/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 453.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(2-fluorophenyl)-2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 54442899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).