(2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid

C27H25NO7S — CID 11295121

IUPAC(2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1c(C(=O)Oc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIInChI=1S/C27H25NO7S/c1-16(2)24(26(29)30)28-36(32,33)21-14-10-19(11-15-21)18-8-12-20(13-9-18)34-27(31)25-17(3)22-6-4-5-7-23(22)35-25/h4-16,24,28H,1-3H3,(H,29,30)/t24-/m1/s1
InChIKeyCDQWPWXRHWRQEJ-XMMPIXPASA-N
MW507.56 g/mol
LogP5.01
Rot. Bonds8

About (2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 11295121) has the molecular formula C27H25NO7S and a molecular weight of 507.56 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID11295121
Molecular FormulaC27H25NO7S
Molecular Weight507.56 g/mol
Exact Mass507.14
IUPAC Name(2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1c(C(=O)Oc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIInChI=1S/C27H25NO7S/c1-16(2)24(26(29)30)28-36(32,33)21-14-10-19(11-15-21)18-8-12-20(13-9-18)34-27(31)25-17(3)22-6-4-5-7-23(22)35-25/h4-16,24,28H,1-3H3,(H,29,30)/t24-/m1/s1
InChIKeyCDQWPWXRHWRQEJ-XMMPIXPASA-N
XLogP5.01
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid (CID 11295121) is (2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid is Cc1c(C(=O)Oc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)oc2ccccc12.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is CDQWPWXRHWRQEJ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25NO7S/c1-16(2)24(26(29)30)28-36(32,33)21-14-10-19(11-15-21)18-8-12-20(13-9-18)34-27(31)25-17(3)22-6-4-5-7-23(22)35-25/h4-16,24,28H,1-3H3,(H,29,30)/t24-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 507.56 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-[4-(3-methyl-1-benzofuran-2-carbonyl)oxyphenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 11295121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).