(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid

C10H12N2O6S — CID 120964419

IUPAC(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
SMILESC[C@@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H12N2O6S/c1-6(10(13)14)11-8-4-3-7(19(2,17)18)5-9(8)12(15)16/h3-6,11H,1-2H3,(H,13,14)/t6-/m1/s1
InChIKeyRYFQQBYMHATANZ-ZCFIWIBFSA-N
MW288.28 g/mol
LogP0.88
Rot. Bonds5

About (2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid

(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid (PubChem CID 120964419) has the molecular formula C10H12N2O6S and a molecular weight of 288.28 g/mol. Its IUPAC name is (2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
PubChem CID120964419
Molecular FormulaC10H12N2O6S
Molecular Weight288.28 g/mol
Exact Mass288.04
IUPAC Name(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
SMILESC[C@@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H12N2O6S/c1-6(10(13)14)11-8-4-3-7(19(2,17)18)5-9(8)12(15)16/h3-6,11H,1-2H3,(H,13,14)/t6-/m1/s1
InChIKeyRYFQQBYMHATANZ-ZCFIWIBFSA-N
XLogP0.88
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.88
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

(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
2-(4-iodo-2-nitroanilino)propanoic acid
CID 66064852
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
N,3-dimethyl-2-(4-methylsulfonyl-2-nitroanilino)butanamide
CID 133388157
(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
CID 95317522
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285
2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol
CID 119039811
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid?
The IUPAC name of (2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid (CID 120964419) is (2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid.
What is the SMILES notation for (2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid?
The canonical SMILES for (2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid is C[C@@H](Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid?
The InChIKey is RYFQQBYMHATANZ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H12N2O6S/c1-6(10(13)14)11-8-4-3-7(19(2,17)18)5-9(8)12(15)16/h3-6,11H,1-2H3,(H,13,14)/t6-/m1/s1.
What are the key properties of (2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid?
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid has a molecular weight of 288.28 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid is sourced from PubChem (CID 120964419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).