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

C28H27NO7S — CID 44574994

IUPAC(2R)-3-methyl-2-[[4-[4-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1c(CC(=O)Oc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIInChI=1S/C28H27NO7S/c1-17(2)27(28(31)32)29-37(33,34)22-14-10-20(11-15-22)19-8-12-21(13-9-19)35-26(30)16-25-18(3)23-6-4-5-7-24(23)36-25/h4-15,17,27,29H,16H2,1-3H3,(H,31,32)
InChIKeyAVLQPPUAZJWBLM-UHFFFAOYSA-N
MW521.59 g/mol
LogP4.94
Rot. Bonds9

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

(2R)-3-methyl-2-[[4-[4-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 44574994) has the molecular formula C28H27NO7S and a molecular weight of 521.59 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID44574994
Molecular FormulaC28H27NO7S
Molecular Weight521.59 g/mol
Exact Mass521.15
IUPAC Name(2R)-3-methyl-2-[[4-[4-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1c(CC(=O)Oc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)oc2ccccc12
InChIInChI=1S/C28H27NO7S/c1-17(2)27(28(31)32)29-37(33,34)22-14-10-20(11-15-22)19-8-12-21(13-9-19)35-26(30)16-25-18(3)23-6-4-5-7-24(23)36-25/h4-15,17,27,29H,16H2,1-3H3,(H,31,32)
InChIKeyAVLQPPUAZJWBLM-UHFFFAOYSA-N
XLogP4.94
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Pmid22153340C20
CID 25122902
Biphenylsulfonamide carboxylate, 19
CID 11295121
Biphenylsulfonamide carboxylate, 24
CID 11496896
Biphenylsulfonamide carboxylate, 17
CID 11598411
N-({4'-[(4-Isobutyrylphenoxy)methyl]biphenyl-4-Yl}sulfonyl)-D-Valine
CID 11691964
Biphenylsulfonamide carboxylate, 23
CID 24901488
(2S)-3-methyl-2-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-4-sulfonamido}butanoic acid
CID 25263245
(S)-2-(8-(furan-3-yl)dibenzo[b,d]furan-3-sulfonamido)-3-methylbutanoic acid
CID 25117549
(2S)-3-methyl-2-[(8-thiophen-2-yldibenzofuran-3-yl)sulfonylamino]butanoic acid
CID 57390510
(2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57392283
(2R)-3-methyl-2-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-4-sulfonamido}butanoic acid
CID 25263244
N-{4'-[(1-Benzofuran-2-yl)methoxy][1,1'-biphenyl]-4-sulfonyl}-D-valine
CID 24901486

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid (CID 44574994) is (2R)-3-methyl-2-[[4-[4-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid is Cc1c(CC(=O)Oc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)oc2ccccc12.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is AVLQPPUAZJWBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7S/c1-17(2)27(28(31)32)29-37(33,34)22-14-10-20(11-15-22)19-8-12-21(13-9-19)35-26(30)16-25-18(3)23-6-4-5-7-24(23)36-25/h4-15,17,27,29H,16H2,1-3H3,(H,31,32).
What are the key properties of (2R)-3-methyl-2-[[4-[4-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 521.59 g/mol, XLogP of 4.94, 9 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-[2-(3-methyl-1-benzofuran-2-yl)acetyl]oxyphenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 44574994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).