(2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid

C21H23NO8S — CID 45376646

IUPAC(2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C21H23NO8S/c1-21(2,3)14-6-10-16(11-7-14)31(28,29)30-15-8-4-13(5-9-15)12-17(19(24)25)22-18(23)20(26)27/h4-11,17H,12H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyGZIYVGKVNVGZAL-QGZVFWFLSA-N
MW449.48 g/mol
LogP1.95
Rot. Bonds7

About (2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid

(2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid (PubChem CID 45376646) has the molecular formula C21H23NO8S and a molecular weight of 449.48 g/mol. Its IUPAC name is (2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
PubChem CID45376646
Molecular FormulaC21H23NO8S
Molecular Weight449.48 g/mol
Exact Mass449.11
IUPAC Name(2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc2)cc1
InChIInChI=1S/C21H23NO8S/c1-21(2,3)14-6-10-16(11-7-14)31(28,29)30-15-8-4-13(5-9-15)12-17(19(24)25)22-18(23)20(26)27/h4-11,17H,12H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyGZIYVGKVNVGZAL-QGZVFWFLSA-N
XLogP1.95
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid?
The IUPAC name of (2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid (CID 45376646) is (2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid is CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid?
The InChIKey is GZIYVGKVNVGZAL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23NO8S/c1-21(2,3)14-6-10-16(11-7-14)31(28,29)30-15-8-4-13(5-9-15)12-17(19(24)25)22-18(23)20(26)27/h4-11,17H,12H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1.
What are the key properties of (2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid?
(2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid has a molecular weight of 449.48 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 45376646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).