(2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

C27H26N2O7S — CID 68506233

IUPAC(2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccc4c(c3)C(C)(C)OC(=O)N4)cc12)C(=O)O
InChIInChI=1S/C27H26N2O7S/c1-14(2)24(25(30)31)29-37(33,34)17-7-8-18-19-11-15(6-10-22(19)35-23(18)13-17)16-5-9-21-20(12-16)27(3,4)36-26(32)28-21/h5-14,24,29H,1-4H3,(H,28,32)(H,30,31)/t24-/m1/s1
InChIKeyCLALSIAHDUVZJV-XMMPIXPASA-N
MW522.58 g/mol
LogP5.44
Rot. Bonds6

About (2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 68506233) has the molecular formula C27H26N2O7S and a molecular weight of 522.58 g/mol. Its IUPAC name is (2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID68506233
Molecular FormulaC27H26N2O7S
Molecular Weight522.58 g/mol
Exact Mass522.15
IUPAC Name(2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccc4c(c3)C(C)(C)OC(=O)N4)cc12)C(=O)O
InChIInChI=1S/C27H26N2O7S/c1-14(2)24(25(30)31)29-37(33,34)17-7-8-18-19-11-15(6-10-22(19)35-23(18)13-17)16-5-9-21-20(12-16)27(3,4)36-26(32)28-21/h5-14,24,29H,1-4H3,(H,28,32)(H,30,31)/t24-/m1/s1
InChIKeyCLALSIAHDUVZJV-XMMPIXPASA-N
XLogP5.44
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[[8-(furan-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68501692
(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477298
(2S)-3-methyl-2-[[8-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57401026
(2S)-2-[[8-(5-carbamoylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68503645
(2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 25121091
3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68501704
(2S)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68502473
(2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477231
(2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid
CID 12042324
2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-ylsulfonylamino)-3-methylbutanoic acid
CID 18386305
(2S)-2-[[8-[[4-(dimethylamino)phenyl]carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 25067177
(2R)-3-methyl-2-[[7-(2-oxo-1,3-oxazolidin-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68876685

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 68506233) is (2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccc4c(c3)C(C)(C)OC(=O)N4)cc12)C(=O)O.
What is the InChIKey of (2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is CLALSIAHDUVZJV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26N2O7S/c1-14(2)24(25(30)31)29-37(33,34)17-7-8-18-19-11-15(6-10-22(19)35-23(18)13-17)16-5-9-21-20(12-16)27(3,4)36-26(32)28-21/h5-14,24,29H,1-4H3,(H,28,32)(H,30,31)/t24-/m1/s1.
What are the key properties of (2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 522.58 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 68506233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).