methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate

C14H20N2O6S — CID 16732054

IUPACmethyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
SMILESCOC(=O)C[C@H](C(C)C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O6S/c1-10(2)13(9-14(17)22-4)15(3)23(20,21)12-7-5-11(6-8-12)16(18)19/h5-8,10,13H,9H2,1-4H3/t13-/m1/s1
InChIKeyHRIGDFRNXLZUAF-CYBMUJFWSA-N
MW344.39 g/mol
LogP1.80
Rot. Bonds7

About methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate

methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate (PubChem CID 16732054) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
PubChem CID16732054
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Namemethyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
SMILESCOC(=O)C[C@H](C(C)C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O6S/c1-10(2)13(9-14(17)22-4)15(3)23(20,21)12-7-5-11(6-8-12)16(18)19/h5-8,10,13H,9H2,1-4H3/t13-/m1/s1
InChIKeyHRIGDFRNXLZUAF-CYBMUJFWSA-N
XLogP1.80
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.80
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 (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate
CID 16732339
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
(3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid
CID 16732198
N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 47149207
methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate
CID 23067147
methyl 2-(4-nitro-N-propan-2-ylanilino)acetate
CID 62006673
phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 45140419
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 92508867
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 7062737
methyl (2R,3S)-3-hydroxy-3-[4-(methoxymethoxy)phenyl]-2-[methyl-(4-nitrophenyl)sulfonylamino]propanoate
CID 102066582

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate?
The IUPAC name of methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate (CID 16732054) is methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate.
What is the SMILES notation for methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate?
The canonical SMILES for methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate is COC(=O)C[C@H](C(C)C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate?
The InChIKey is HRIGDFRNXLZUAF-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-10(2)13(9-14(17)22-4)15(3)23(20,21)12-7-5-11(6-8-12)16(18)19/h5-8,10,13H,9H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate?
methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate has a molecular weight of 344.39 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 16732054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).