3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid

C11H12N2O8S — CID 175653547

IUPAC3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCN(CC(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O8S/c14-10(15)5-6-12(7-11(16)17)22(20,21)9-3-1-8(2-4-9)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyBTYLBNANRAKSFD-UHFFFAOYSA-N
MW332.29 g/mol
LogP0.14
Rot. Bonds8

About 3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid

3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 175653547) has the molecular formula C11H12N2O8S and a molecular weight of 332.29 g/mol. Its IUPAC name is 3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID175653547
Molecular FormulaC11H12N2O8S
Molecular Weight332.29 g/mol
Exact Mass332.03
IUPAC Name3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCN(CC(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O8S/c14-10(15)5-6-12(7-11(16)17)22(20,21)9-3-1-8(2-4-9)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyBTYLBNANRAKSFD-UHFFFAOYSA-N
XLogP0.14
TPSA155.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 50.14
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'}

Analyze 3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 25102509
2-[cyclopropylmethyl-(4-nitrophenyl)sulfonylamino]acetic acid
CID 43656191
4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid
CID 10715617
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
2-[2-methoxyethyl-[4-[1-(4-nitrophenyl)cyclobutyl]phenyl]sulfonylamino]acetic acid
CID 142642302
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
CID 154451677
2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid
CID 61008941
3-[ethyl-(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008891
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid (CID 175653547) is 3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid is O=C(O)CCN(CC(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is BTYLBNANRAKSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O8S/c14-10(15)5-6-12(7-11(16)17)22(20,21)9-3-1-8(2-4-9)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid?
3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 332.29 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 175653547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).