(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

C11H11F3N2O7S — CID 102251134

IUPAC(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESC[C@@H](O)[C@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11F3N2O7S/c1-5(17)9(10(18)19)15-24(22,23)8-3-2-6(11(12,13)14)4-7(8)16(20)21/h2-5,9,15,17H,1H3,(H,18,19)/t5-,9+/m1/s1
InChIKeyZALXPAYTTWTAMK-ANLVUFKYSA-N
MW372.28 g/mol
LogP0.73
Rot. Bonds6

About (2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 102251134) has the molecular formula C11H11F3N2O7S and a molecular weight of 372.28 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
PubChem CID102251134
Molecular FormulaC11H11F3N2O7S
Molecular Weight372.28 g/mol
Exact Mass372.02
IUPAC Name(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESC[C@@H](O)[C@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11F3N2O7S/c1-5(17)9(10(18)19)15-24(22,23)8-3-2-6(11(12,13)14)4-7(8)16(20)21/h2-5,9,15,17H,1H3,(H,18,19)/t5-,9+/m1/s1
InChIKeyZALXPAYTTWTAMK-ANLVUFKYSA-N
XLogP0.73
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 50.73
H-Bond Donors ≤ 53
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

2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 82846398
(2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 143175710
(2S,3R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104965162
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
(2S,3R)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828701
(2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122069110
(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid
CID 29285627
4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid
CID 67601209
2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 122068118
(2S,3R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 93302578
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
(2S,3R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935327

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (CID 102251134) is (2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is ZALXPAYTTWTAMK-ANLVUFKYSA-N. The full InChI is InChI=1S/C11H11F3N2O7S/c1-5(17)9(10(18)19)15-24(22,23)8-3-2-6(11(12,13)14)4-7(8)16(20)21/h2-5,9,15,17H,1H3,(H,18,19)/t5-,9+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 372.28 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 102251134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).