methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate

C12H16N2O6S — CID 10914072

IUPACmethyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C12H16N2O6S/c1-8(2)11(12(15)20-3)13-21(18,19)10-6-4-5-9(7-10)14(16)17/h4-8,11,13H,1-3H3/t11-/m1/s1
InChIKeyHJYCUOGUXAXINB-LLVKDONJSA-N
MW316.34 g/mol
LogP1.07
Rot. Bonds6

About methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate

methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate (PubChem CID 10914072) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
PubChem CID10914072
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Namemethyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C12H16N2O6S/c1-8(2)11(12(15)20-3)13-21(18,19)10-6-4-5-9(7-10)14(16)17/h4-8,11,13H,1-3H3/t11-/m1/s1
InChIKeyHJYCUOGUXAXINB-LLVKDONJSA-N
XLogP1.07
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 16785952
(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 3680646
methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate
CID 59477411
methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 81440799
methyl 3-methyl-2-[[4-[4-[[3-methyl-4-(3-nitrophenyl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoate
CID 68714541
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 22206255
methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 43452042
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 112799254
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate (CID 10914072) is methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate is COC(=O)[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate?
The InChIKey is HJYCUOGUXAXINB-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-8(2)11(12(15)20-3)13-21(18,19)10-6-4-5-9(7-10)14(16)17/h4-8,11,13H,1-3H3/t11-/m1/s1.
What are the key properties of methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate?
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate has a molecular weight of 316.34 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 10914072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).