tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate

C25H32N2O7S — CID 161211928

IUPACtert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate
SMILESCc1ccc(C[C@H](CC(=O)[C@H](C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C25H32N2O7S/c1-16-11-12-19(13-17(16)2)14-20(24(29)34-25(4,5)6)15-22(28)18(3)26-35(32,33)23-10-8-7-9-21(23)27(30)31/h7-13,18,20,26H,14-15H2,1-6H3/t18-,20+/m0/s1
InChIKeyUWISMWXDZMXCAR-AZUAARDMSA-N
MW504.61 g/mol
LogP4.04
Rot. Bonds10

About tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate

tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate (PubChem CID 161211928) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate
PubChem CID161211928
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Nametert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate
SMILESCc1ccc(C[C@H](CC(=O)[C@H](C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C25H32N2O7S/c1-16-11-12-19(13-17(16)2)14-20(24(29)34-25(4,5)6)15-22(28)18(3)26-35(32,33)23-10-8-7-9-21(23)27(30)31/h7-13,18,20,26H,14-15H2,1-6H3/t18-,20+/m0/s1
InChIKeyUWISMWXDZMXCAR-AZUAARDMSA-N
XLogP4.04
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate
CID 152906999
tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
CID 126559293
methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate
CID 152873513
tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
CID 138660314
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate
CID 159506987
(2R)-2-[(2-nitrophenyl)sulfonylamino]-N-phenylpropanamide
CID 95321208
2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide
CID 177433554
2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133217921

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate?
The IUPAC name of tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate (CID 161211928) is tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate?
The canonical SMILES for tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate is Cc1ccc(C[C@H](CC(=O)[C@H](C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate?
The InChIKey is UWISMWXDZMXCAR-AZUAARDMSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-16-11-12-19(13-17(16)2)14-20(24(29)34-25(4,5)6)15-22(28)18(3)26-35(32,33)23-10-8-7-9-21(23)27(30)31/h7-13,18,20,26H,14-15H2,1-6H3/t18-,20+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate?
tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate has a molecular weight of 504.61 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate is sourced from PubChem (CID 161211928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).