methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate

C13H18N2O6S — CID 94604815

IUPACmethyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)CN(C)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O6S/c1-9-6-5-7-11(15(17)18)12(9)22(19,20)14(3)8-10(2)13(16)21-4/h5-7,10H,8H2,1-4H3/t10-/m1/s1
InChIKeyHKRZHNFMSBWDIT-SNVBAGLBSA-N
MW330.36 g/mol
LogP1.33
Rot. Bonds6

About methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate

methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate (PubChem CID 94604815) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
PubChem CID94604815
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Namemethyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)CN(C)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O6S/c1-9-6-5-7-11(15(17)18)12(9)22(19,20)14(3)8-10(2)13(16)21-4/h5-7,10H,8H2,1-4H3/t10-/m1/s1
InChIKeyHKRZHNFMSBWDIT-SNVBAGLBSA-N
XLogP1.33
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.33
H-Bond Donors ≤ 50
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

methyl 2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 47062224
methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 61073024
N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 119982875
methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate
CID 113333872
2-amino-N-(2-hydroxypropyl)-N,6-dimethylbenzenesulfonamide
CID 62335547
N-(1-cyanopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 63225052
N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide
CID 51946490
methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61059514
N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 55903608
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate
CID 83194876
methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate
CID 54944904

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate (CID 94604815) is methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate is COC(=O)[C@H](C)CN(C)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is HKRZHNFMSBWDIT-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-9-6-5-7-11(15(17)18)12(9)22(19,20)14(3)8-10(2)13(16)21-4/h5-7,10H,8H2,1-4H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate?
methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 330.36 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 94604815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).