tert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate

C25H32N2O8S — CID 11827451

IUPACtert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
SMILESCOc1ccc(C(=O)CN([C@@H](CC(C)C)C(=O)OC(C)(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H32N2O8S/c1-17(2)15-22(24(29)35-25(3,4)5)26(16-23(28)18-7-11-20(34-6)12-8-18)36(32,33)21-13-9-19(10-14-21)27(30)31/h7-14,17,22H,15-16H2,1-6H3/t22-/m0/s1
InChIKeyGIWSMSZVMOGGTM-QFIPXVFZSA-N
MW520.60 g/mol
LogP4.23
Rot. Bonds11

About tert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate

tert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate (PubChem CID 11827451) has the molecular formula C25H32N2O8S and a molecular weight of 520.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
PubChem CID11827451
Molecular FormulaC25H32N2O8S
Molecular Weight520.60 g/mol
Exact Mass520.19
IUPAC Nametert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
SMILESCOc1ccc(C(=O)CN([C@@H](CC(C)C)C(=O)OC(C)(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H32N2O8S/c1-17(2)15-22(24(29)35-25(3,4)5)26(16-23(28)18-7-11-20(34-6)12-8-18)36(32,33)21-13-9-19(10-14-21)27(30)31/h7-14,17,22H,15-16H2,1-6H3/t22-/m0/s1
InChIKeyGIWSMSZVMOGGTM-QFIPXVFZSA-N
XLogP4.23
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate (CID 11827451) is tert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate is COc1ccc(C(=O)CN([C@@H](CC(C)C)C(=O)OC(C)(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate?
The InChIKey is GIWSMSZVMOGGTM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N2O8S/c1-17(2)15-22(24(29)35-25(3,4)5)26(16-23(28)18-7-11-20(34-6)12-8-18)36(32,33)21-13-9-19(10-14-21)27(30)31/h7-14,17,22H,15-16H2,1-6H3/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate?
tert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate has a molecular weight of 520.60 g/mol, XLogP of 4.23, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 11827451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).