(2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid

C17H15NO8S — CID 45376513

IUPAC(2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H15NO8S/c19-15(17(22)23)18-14(16(20)21)10-11-6-8-12(9-7-11)26-27(24,25)13-4-2-1-3-5-13/h1-9,14H,10H2,(H,18,19)(H,20,21)(H,22,23)/t14-/m1/s1
InChIKeyDNGSYQKIFPNAEQ-CQSZACIVSA-N
MW393.37 g/mol
LogP0.65
Rot. Bonds7

About (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid

(2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid (PubChem CID 45376513) has the molecular formula C17H15NO8S and a molecular weight of 393.37 g/mol. Its IUPAC name is (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid
PubChem CID45376513
Molecular FormulaC17H15NO8S
Molecular Weight393.37 g/mol
Exact Mass393.05
IUPAC Name(2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid
SMILESO=C(O)C(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H15NO8S/c19-15(17(22)23)18-14(16(20)21)10-11-6-8-12(9-7-11)26-27(24,25)13-4-2-1-3-5-13/h1-9,14H,10H2,(H,18,19)(H,20,21)(H,22,23)/t14-/m1/s1
InChIKeyDNGSYQKIFPNAEQ-CQSZACIVSA-N
XLogP0.65
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 50.65
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-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid?
The IUPAC name of (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid (CID 45376513) is (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid is O=C(O)C(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid?
The InChIKey is DNGSYQKIFPNAEQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15NO8S/c19-15(17(22)23)18-14(16(20)21)10-11-6-8-12(9-7-11)26-27(24,25)13-4-2-1-3-5-13/h1-9,14H,10H2,(H,18,19)(H,20,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid?
(2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid has a molecular weight of 393.37 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 45376513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).