(3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid

C13H18N2O6S — CID 101137956

IUPAC(3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid
SMILESCC(C)(C)[C@H](CC(=O)O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O6S/c1-13(2,3)11(8-12(16)17)14-22(20,21)10-6-4-9(5-7-10)15(18)19/h4-7,11,14H,8H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyDQLPDCBLXGUZSL-NSHDSACASA-N
MW330.36 g/mol
LogP1.76
Rot. Bonds6

About (3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid

(3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid (PubChem CID 101137956) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is (3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid
PubChem CID101137956
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Name(3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid
SMILESCC(C)(C)[C@H](CC(=O)O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O6S/c1-13(2,3)11(8-12(16)17)14-22(20,21)10-6-4-9(5-7-10)15(18)19/h4-7,11,14H,8H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyDQLPDCBLXGUZSL-NSHDSACASA-N
XLogP1.76
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
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

3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
(2S)-2-[[(2S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoyl]amino]butanedioic acid
CID 175750273
[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid
CID 146597125
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
(2R)-2-[(4-nitrophenyl)sulfonylamino]-N-propylpropanamide
CID 8800730
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid (CID 101137956) is (3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid is CC(C)(C)[C@H](CC(=O)O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid?
The InChIKey is DQLPDCBLXGUZSL-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-13(2,3)11(8-12(16)17)14-22(20,21)10-6-4-9(5-7-10)15(18)19/h4-7,11,14H,8H2,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid?
(3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid has a molecular weight of 330.36 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 101137956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).