propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate

C13H17BrN2O6S — CID 139765023

IUPACpropan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate
SMILESCC(C)OC(=O)[C@@H](CCBr)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17BrN2O6S/c1-9(2)22-13(17)12(7-8-14)15-23(20,21)11-5-3-10(4-6-11)16(18)19/h3-6,9,12,15H,7-8H2,1-2H3/t12-/m1/s1
InChIKeyGOJYYMRGPPOQHL-GFCCVEGCSA-N
MW409.26 g/mol
LogP1.98
Rot. Bonds8

About propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate

propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate (PubChem CID 139765023) has the molecular formula C13H17BrN2O6S and a molecular weight of 409.26 g/mol. Its IUPAC name is propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate
PubChem CID139765023
Molecular FormulaC13H17BrN2O6S
Molecular Weight409.26 g/mol
Exact Mass408.00
IUPAC Namepropan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate
SMILESCC(C)OC(=O)[C@@H](CCBr)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17BrN2O6S/c1-9(2)22-13(17)12(7-8-14)15-23(20,21)11-5-3-10(4-6-11)16(18)19/h3-6,9,12,15H,7-8H2,1-2H3/t12-/m1/s1
InChIKeyGOJYYMRGPPOQHL-GFCCVEGCSA-N
XLogP1.98
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801361
ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801356
propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765015
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801325
3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate
CID 175152926
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate
CID 139801315

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate?
The IUPAC name of propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate (CID 139765023) is propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate.
What is the SMILES notation for propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate?
The canonical SMILES for propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate is CC(C)OC(=O)[C@@H](CCBr)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate?
The InChIKey is GOJYYMRGPPOQHL-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17BrN2O6S/c1-9(2)22-13(17)12(7-8-14)15-23(20,21)11-5-3-10(4-6-11)16(18)19/h3-6,9,12,15H,7-8H2,1-2H3/t12-/m1/s1.
What are the key properties of propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate?
propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate has a molecular weight of 409.26 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 139765023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).