tert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate

C17H27BrN2O5S — CID 139484975

IUPACtert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate
SMILESCn1cc(Br)c(C(CC(=O)OC(C)(C)C)NS(=O)(=O)C(C)(C)C)cc1=O
InChIInChI=1S/C17H27BrN2O5S/c1-16(2,3)25-15(22)9-13(19-26(23,24)17(4,5)6)11-8-14(21)20(7)10-12(11)18/h8,10,13,19H,9H2,1-7H3
InChIKeySQMARWGRDHEUBW-UHFFFAOYSA-N
MW451.38 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate

tert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate (PubChem CID 139484975) has the molecular formula C17H27BrN2O5S and a molecular weight of 451.38 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate
PubChem CID139484975
Molecular FormulaC17H27BrN2O5S
Molecular Weight451.38 g/mol
Exact Mass450.08
IUPAC Nametert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate
SMILESCn1cc(Br)c(C(CC(=O)OC(C)(C)C)NS(=O)(=O)C(C)(C)C)cc1=O
InChIInChI=1S/C17H27BrN2O5S/c1-16(2,3)25-15(22)9-13(19-26(23,24)17(4,5)6)11-8-14(21)20(7)10-12(11)18/h8,10,13,19H,9H2,1-7H3
InChIKeySQMARWGRDHEUBW-UHFFFAOYSA-N
XLogP2.64
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 142346676
CID 142346676
N-[1-(5-bromo-1-methyl-2-oxo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 122588655
tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate
CID 134514057
4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate
CID 7053184
methyl (3S)-3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174934082
tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate
CID 121245841
tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
CID 11130344
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103846095
(3S)-3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840593
ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170000439
tert-butyl 3-(4-bromo-2,3-dimethylphenyl)butanoate
CID 159571434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate?
The IUPAC name of tert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate (CID 139484975) is tert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate?
The canonical SMILES for tert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate is Cn1cc(Br)c(C(CC(=O)OC(C)(C)C)NS(=O)(=O)C(C)(C)C)cc1=O.
What is the InChIKey of tert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate?
The InChIKey is SQMARWGRDHEUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O5S/c1-16(2,3)25-15(22)9-13(19-26(23,24)17(4,5)6)11-8-14(21)20(7)10-12(11)18/h8,10,13,19H,9H2,1-7H3.
What are the key properties of tert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate?
tert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate has a molecular weight of 451.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-1-methyl-2-oxo-4-pyridinyl)-3-(tert-butylsulfonylamino)propanoate is sourced from PubChem (CID 139484975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).