(2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C26H23NO7S — CID 11598411

IUPAC(2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H23NO7S/c1-16(2)24(25(28)29)27-35(31,32)21-13-9-18(10-14-21)17-7-11-20(12-8-17)33-26(30)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,27H,1-2H3,(H,28,29)/t24-/m1/s1
InChIKeyIAWHNWKBSDNIHH-XMMPIXPASA-N
MW493.54 g/mol
LogP4.71
Rot. Bonds8

About (2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11598411) has the molecular formula C26H23NO7S and a molecular weight of 493.54 g/mol. Its IUPAC name is (2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID11598411
Molecular FormulaC26H23NO7S
Molecular Weight493.54 g/mol
Exact Mass493.12
IUPAC Name(2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H23NO7S/c1-16(2)24(25(28)29)27-35(31,32)21-13-9-18(10-14-21)17-7-11-20(12-8-17)33-26(30)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,27H,1-2H3,(H,28,29)/t24-/m1/s1
InChIKeyIAWHNWKBSDNIHH-XMMPIXPASA-N
XLogP4.71
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 11598411) is (2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is IAWHNWKBSDNIHH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23NO7S/c1-16(2)24(25(28)29)27-35(31,32)21-13-9-18(10-14-21)17-7-11-20(12-8-17)33-26(30)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,27H,1-2H3,(H,28,29)/t24-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 493.54 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-(1-benzofuran-2-carbonyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11598411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).