(2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid

C17H21NO5S — CID 12042324

IUPAC(2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c3c(oc2c1)CCCC3)C(=O)O
InChIInChI=1S/C17H21NO5S/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h7-10,16,18H,3-6H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyKTOYYHAFUWMZLO-INIZCTEOSA-N
MW351.42 g/mol
LogP2.70
Rot. Bonds5

About (2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid

(2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid (PubChem CID 12042324) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid
PubChem CID12042324
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c3c(oc2c1)CCCC3)C(=O)O
InChIInChI=1S/C17H21NO5S/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h7-10,16,18H,3-6H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyKTOYYHAFUWMZLO-INIZCTEOSA-N
XLogP2.70
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-ylsulfonylamino)-3-methylbutanoic acid
CID 18386305
2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)propanoic acid
CID 139943090
tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate
CID 12042322
(2R)-3-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)butanoic acid
CID 79009391
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
hydroxylamine;(2S)-5-phenyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)pentanoic acid
CID 70165066
4-(phenylsulfamoyl)-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid
CID 18386315
(2S)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68502473
(2S)-3-methyl-2-[[8-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57401026
(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477298
2-[[8-(furan-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68501692
2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68878220

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid (CID 12042324) is (2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c3c(oc2c1)CCCC3)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid?
The InChIKey is KTOYYHAFUWMZLO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h7-10,16,18H,3-6H2,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid?
(2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid has a molecular weight of 351.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 12042324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).