(2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid

C25H21N3O7S — CID 11168103

IUPAC(2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H21N3O7S/c26-23(29)14-20(25(31)32)28-36(33,34)19-11-7-16(8-12-19)15-5-9-18(10-6-15)27-24(30)22-13-17-3-1-2-4-21(17)35-22/h1-13,20,28H,14H2,(H2,26,29)(H,27,30)(H,31,32)/t20-/m0/s1
InChIKeyKJURPZKHCXAZLJ-FQEVSTJZSA-N
MW507.52 g/mol
LogP2.96
Rot. Bonds9

About (2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid (PubChem CID 11168103) has the molecular formula C25H21N3O7S and a molecular weight of 507.52 g/mol. Its IUPAC name is (2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid
PubChem CID11168103
Molecular FormulaC25H21N3O7S
Molecular Weight507.52 g/mol
Exact Mass507.11
IUPAC Name(2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H21N3O7S/c26-23(29)14-20(25(31)32)28-36(33,34)19-11-7-16(8-12-19)15-5-9-18(10-6-15)27-24(30)22-13-17-3-1-2-4-21(17)35-22/h1-13,20,28H,14H2,(H2,26,29)(H,27,30)(H,31,32)/t20-/m0/s1
InChIKeyKJURPZKHCXAZLJ-FQEVSTJZSA-N
XLogP2.96
TPSA168.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid (CID 11168103) is (2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid is NC(=O)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid?
The InChIKey is KJURPZKHCXAZLJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21N3O7S/c26-23(29)14-20(25(31)32)28-36(33,34)19-11-7-16(8-12-19)15-5-9-18(10-6-15)27-24(30)22-13-17-3-1-2-4-21(17)35-22/h1-13,20,28H,14H2,(H2,26,29)(H,27,30)(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid has a molecular weight of 507.52 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 11168103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).