tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate

C21H29NO5S — CID 12042322

IUPACtert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c3c(oc2c1)CCCC3)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO5S/c1-13(2)19(20(23)27-21(3,4)5)22-28(24,25)14-10-11-16-15-8-6-7-9-17(15)26-18(16)12-14/h10-13,19,22H,6-9H2,1-5H3/t19-/m1/s1
InChIKeyABZYZMJAYBJCPN-LJQANCHMSA-N
MW407.53 g/mol
LogP3.96
Rot. Bonds5

About tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate

tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate (PubChem CID 12042322) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate
PubChem CID12042322
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Nametert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c3c(oc2c1)CCCC3)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO5S/c1-13(2)19(20(23)27-21(3,4)5)22-28(24,25)14-10-11-16-15-8-6-7-9-17(15)26-18(16)12-14/h10-13,19,22H,6-9H2,1-5H3/t19-/m1/s1
InChIKeyABZYZMJAYBJCPN-LJQANCHMSA-N
XLogP3.96
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)propanoic acid
CID 139943090
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
CID 68876576
tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate
CID 68877307
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
CID 59460580
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133
hydroxylamine;(2S)-5-phenyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)pentanoic acid
CID 70165066
[2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 68713904

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate?
The IUPAC name of tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate (CID 12042322) is tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate.
What is the SMILES notation for tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate?
The canonical SMILES for tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate is CC(C)[C@@H](NS(=O)(=O)c1ccc2c3c(oc2c1)CCCC3)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate?
The InChIKey is ABZYZMJAYBJCPN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-13(2)19(20(23)27-21(3,4)5)22-28(24,25)14-10-11-16-15-8-6-7-9-17(15)26-18(16)12-14/h10-13,19,22H,6-9H2,1-5H3/t19-/m1/s1.
What are the key properties of tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate?
tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate has a molecular weight of 407.53 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate is sourced from PubChem (CID 12042322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).