(2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid

C11H14N2O7S — CID 104933741

IUPAC(2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C11H14N2O7S/c1-7-3-2-4-9(13(17)18)10(7)21(19,20)12-8(5-6-14)11(15)16/h2-4,8,12,14H,5-6H2,1H3,(H,15,16)/t8-/m1/s1
InChIKeyLKHMHDJYQSIGFH-MRVPVSSYSA-N
MW318.31 g/mol
LogP0.02
Rot. Bonds7

About (2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid

(2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid (PubChem CID 104933741) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
PubChem CID104933741
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name(2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C11H14N2O7S/c1-7-3-2-4-9(13(17)18)10(7)21(19,20)12-8(5-6-14)11(15)16/h2-4,8,12,14H,5-6H2,1H3,(H,15,16)/t8-/m1/s1
InChIKeyLKHMHDJYQSIGFH-MRVPVSSYSA-N
XLogP0.02
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.02
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

4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 61244233
4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
CID 61244982
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 93084012
N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 79256063
2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid
CID 62695587
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
(2S)-2-[(2,6-difluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935044
(2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935102
(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123240
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 104934935

Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid?
The IUPAC name of (2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid (CID 104933741) is (2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid?
The InChIKey is LKHMHDJYQSIGFH-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14N2O7S/c1-7-3-2-4-9(13(17)18)10(7)21(19,20)12-8(5-6-14)11(15)16/h2-4,8,12,14H,5-6H2,1H3,(H,15,16)/t8-/m1/s1.
What are the key properties of (2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid?
(2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid has a molecular weight of 318.31 g/mol, XLogP of 0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 104933741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).