(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid

C11H14N2O7S — CID 129359712

IUPAC(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC[C@H](O)CC(=O)O
InChIInChI=1S/C11H14N2O7S/c1-7-2-3-8(13(17)18)4-10(7)21(19,20)12-6-9(14)5-11(15)16/h2-4,9,12,14H,5-6H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyQCBLPDCAIJGZEY-SECBINFHSA-N
MW318.31 g/mol
LogP0.02
Rot. Bonds7

About (3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid

(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid (PubChem CID 129359712) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
PubChem CID129359712
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC[C@H](O)CC(=O)O
InChIInChI=1S/C11H14N2O7S/c1-7-2-3-8(13(17)18)4-10(7)21(19,20)12-6-9(14)5-11(15)16/h2-4,9,12,14H,5-6H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyQCBLPDCAIJGZEY-SECBINFHSA-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

2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 64671186
2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
CID 43029553
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90534850
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121179561
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 107835207

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid?
The IUPAC name of (3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid (CID 129359712) is (3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC[C@H](O)CC(=O)O.
What is the InChIKey of (3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid?
The InChIKey is QCBLPDCAIJGZEY-SECBINFHSA-N. The full InChI is InChI=1S/C11H14N2O7S/c1-7-2-3-8(13(17)18)4-10(7)21(19,20)12-6-9(14)5-11(15)16/h2-4,9,12,14H,5-6H2,1H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid?
(3R)-3-hydroxy-4-[(2-methyl-5-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 (3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 129359712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).