(2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid

C13H17NO7S — CID 169324279

IUPAC(2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid
SMILESCC(C)C(C)[C@@](O)(C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO7S/c1-8(2)9(3)13(17,12(15)16)22(20,21)11-6-4-10(5-7-11)14(18)19/h4-9,17H,1-3H3,(H,15,16)/t9?,13-/m0/s1
InChIKeyHAPHSMZBHHZILE-NCWAPJAISA-N
MW331.35 g/mol
LogP1.43
Rot. Bonds6

About (2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid

(2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid (PubChem CID 169324279) has the molecular formula C13H17NO7S and a molecular weight of 331.35 g/mol. Its IUPAC name is (2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid
PubChem CID169324279
Molecular FormulaC13H17NO7S
Molecular Weight331.35 g/mol
Exact Mass331.07
IUPAC Name(2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid
SMILESCC(C)C(C)[C@@](O)(C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO7S/c1-8(2)9(3)13(17,12(15)16)22(20,21)11-6-4-10(5-7-11)14(18)19/h4-9,17H,1-3H3,(H,15,16)/t9?,13-/m0/s1
InChIKeyHAPHSMZBHHZILE-NCWAPJAISA-N
XLogP1.43
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

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-(4-nitrophenyl)sulfonylpropanoate
CID 2463157
17,18,19-trihydroxy-18-(4-nitrophenyl)sulfonylpentatriacontane-16,20-dione
CID 22486335
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
CID 171599764
1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene
CID 159921460
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
(3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid
CID 101137956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid?
The IUPAC name of (2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid (CID 169324279) is (2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid is CC(C)C(C)[C@@](O)(C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid?
The InChIKey is HAPHSMZBHHZILE-NCWAPJAISA-N. The full InChI is InChI=1S/C13H17NO7S/c1-8(2)9(3)13(17,12(15)16)22(20,21)11-6-4-10(5-7-11)14(18)19/h4-9,17H,1-3H3,(H,15,16)/t9?,13-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid?
(2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid has a molecular weight of 331.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3,4-dimethyl-2-(4-nitrophenyl)sulfonylpentanoic acid is sourced from PubChem (CID 169324279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).