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

C11H14N2O6S — CID 16731907

IUPAC(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
SMILESC[C@@H](CC(=O)O)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O6S/c1-8(7-11(14)15)12(2)20(18,19)10-5-3-9(4-6-10)13(16)17/h3-6,8H,7H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyDIZSBFLNKMBFOW-QMMMGPOBSA-N
MW302.31 g/mol
LogP1.08
Rot. Bonds6

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

(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid (PubChem CID 16731907) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is (3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
PubChem CID16731907
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
SMILESC[C@@H](CC(=O)O)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O6S/c1-8(7-11(14)15)12(2)20(18,19)10-5-3-9(4-6-10)13(16)17/h3-6,8H,7H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyDIZSBFLNKMBFOW-QMMMGPOBSA-N
XLogP1.08
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.08
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)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid
CID 16732198
methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate
CID 16732339
methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
CID 16732054
ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
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
N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide
CID 11391555
phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 45140419
3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid
CID 62821560

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid?
The IUPAC name of (3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid (CID 16731907) is (3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid is C[C@@H](CC(=O)O)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid?
The InChIKey is DIZSBFLNKMBFOW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-8(7-11(14)15)12(2)20(18,19)10-5-3-9(4-6-10)13(16)17/h3-6,8H,7H2,1-2H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid?
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid has a molecular weight of 302.31 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 16731907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).