tert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate

C24H30N2O8S — CID 157472754

IUPACtert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate
SMILESCC(C[C@@H](C)Cc1ccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H30N2O8S/c1-16(12-17(2)23(27)34-24(3,4)5)13-18-6-7-19(22(14-18)26(30)31)15-35(32,33)21-10-8-20(9-11-21)25(28)29/h6-11,14,16-17H,12-13,15H2,1-5H3/t16-,17?/m1/s1
InChIKeyBVFVFNFGPLCVOY-TZHYSIJRSA-N
MW506.58 g/mol
LogP5.02
Rot. Bonds10

About tert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate

tert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate (PubChem CID 157472754) has the molecular formula C24H30N2O8S and a molecular weight of 506.58 g/mol. Its IUPAC name is tert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate
PubChem CID157472754
Molecular FormulaC24H30N2O8S
Molecular Weight506.58 g/mol
Exact Mass506.17
IUPAC Nametert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate
SMILESCC(C[C@@H](C)Cc1ccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H30N2O8S/c1-16(12-17(2)23(27)34-24(3,4)5)13-18-6-7-19(22(14-18)26(30)31)15-35(32,33)21-10-8-20(9-11-21)25(28)29/h6-11,14,16-17H,12-13,15H2,1-5H3/t16-,17?/m1/s1
InChIKeyBVFVFNFGPLCVOY-TZHYSIJRSA-N
XLogP5.02
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.02
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 (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate?
The IUPAC name of tert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate (CID 157472754) is tert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate.
What is the SMILES notation for tert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate?
The canonical SMILES for tert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate is CC(C[C@@H](C)Cc1ccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate?
The InChIKey is BVFVFNFGPLCVOY-TZHYSIJRSA-N. The full InChI is InChI=1S/C24H30N2O8S/c1-16(12-17(2)23(27)34-24(3,4)5)13-18-6-7-19(22(14-18)26(30)31)15-35(32,33)21-10-8-20(9-11-21)25(28)29/h6-11,14,16-17H,12-13,15H2,1-5H3/t16-,17?/m1/s1.
What are the key properties of tert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate?
tert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate has a molecular weight of 506.58 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate is sourced from PubChem (CID 157472754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).