tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate

C25H32N2O7S — CID 68876576

IUPACtert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
SMILESCCN(C(=O)OC)c1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)ccc3c2c1
InChIInChI=1S/C25H32N2O7S/c1-8-27(24(29)32-7)16-9-12-20-19(13-16)18-11-10-17(14-21(18)33-20)35(30,31)26-22(15(2)3)23(28)34-25(4,5)6/h9-15,22,26H,8H2,1-7H3/t22-/m0/s1
InChIKeyVXWSWBCOHXTJIR-QFIPXVFZSA-N
MW504.61 g/mol
LogP4.82
Rot. Bonds7

About tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate

tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate (PubChem CID 68876576) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
PubChem CID68876576
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Nametert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
SMILESCCN(C(=O)OC)c1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)ccc3c2c1
InChIInChI=1S/C25H32N2O7S/c1-8-27(24(29)32-7)16-9-12-20-19(13-16)18-11-10-17(14-21(18)33-20)35(30,31)26-22(15(2)3)23(28)34-25(4,5)6/h9-15,22,26H,8H2,1-7H3/t22-/m0/s1
InChIKeyVXWSWBCOHXTJIR-QFIPXVFZSA-N
XLogP4.82
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate
CID 12042322
tert-butyl (2S)-3-methyl-2-[[7-(methylamino)dibenzothiophen-3-yl]sulfonylamino]butanoate
CID 68877307
methyl (2S)-2-[[8-[(Z)-N'-hydroxycarbamimidoyl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
CID 59477255
(2S)-2-[[8-[[4-(dimethylamino)phenyl]carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 25067177
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
methyl 2-[(8-bromo-7-nitrodibenzofuran-3-yl)sulfonylamino]-3-methylbutanoate
CID 68507426
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate
CID 68505391
(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477298
methyl (2S)-3-methyl-2-[[7-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoate
CID 68504819
(2S)-2-[[8-(5-carbamoylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68503645
2-(dibenzofuran-2-ylsulfonylamino)-3-methylpentanoic acid
CID 22394556

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate (CID 68876576) is tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate is CCN(C(=O)OC)c1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)ccc3c2c1.
What is the InChIKey of tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate?
The InChIKey is VXWSWBCOHXTJIR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-8-27(24(29)32-7)16-9-12-20-19(13-16)18-11-10-17(14-21(18)33-20)35(30,31)26-22(15(2)3)23(28)34-25(4,5)6/h9-15,22,26H,8H2,1-7H3/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate?
tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate has a molecular weight of 504.61 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[8-[ethyl(methoxycarbonyl)amino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 68876576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).