(3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid

C14H20N2O6S — CID 16732198

IUPAC(3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O6S/c1-10(2)8-12(9-14(17)18)15(3)23(21,22)13-6-4-11(5-7-13)16(19)20/h4-7,10,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyGDBFIKKVJPVRDE-LBPRGKRZSA-N
MW344.39 g/mol
LogP2.10
Rot. Bonds8

About (3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid

(3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid (PubChem CID 16732198) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is (3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid
PubChem CID16732198
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name(3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N2O6S/c1-10(2)8-12(9-14(17)18)15(3)23(21,22)13-6-4-11(5-7-13)16(19)20/h4-7,10,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyGDBFIKKVJPVRDE-LBPRGKRZSA-N
XLogP2.10
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
CID 16732054
methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate
CID 16732339
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 7062737
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid
CID 16664543
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
CID 162730134
N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 47149207
N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 92508867
5-[methyl-(4-nitrophenyl)sulfonylamino]-9-oxo-9-pentadecan-8-yloxynonanoic acid
CID 175534507
ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 45140419
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid (CID 16732198) is (3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid is CC(C)C[C@@H](CC(=O)O)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid?
The InChIKey is GDBFIKKVJPVRDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-10(2)8-12(9-14(17)18)15(3)23(21,22)13-6-4-11(5-7-13)16(19)20/h4-7,10,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid?
(3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid has a molecular weight of 344.39 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 16732198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).