3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid

C15H21N3O7S — CID 3762450

IUPAC3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid
SMILESCC(C)C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H21N3O7S/c1-10(2)14(15(19)20)16-12-4-3-11(9-13(12)18(21)22)26(23,24)17-5-7-25-8-6-17/h3-4,9-10,14,16H,5-8H2,1-2H3,(H,19,20)
InChIKeyFKLHANAHRWAYTA-UHFFFAOYSA-N
MW387.41 g/mol
LogP1.14
Rot. Bonds7

About 3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid

3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid (PubChem CID 3762450) has the molecular formula C15H21N3O7S and a molecular weight of 387.41 g/mol. Its IUPAC name is 3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid
PubChem CID3762450
Molecular FormulaC15H21N3O7S
Molecular Weight387.41 g/mol
Exact Mass387.11
IUPAC Name3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid
SMILESCC(C)C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C15H21N3O7S/c1-10(2)14(15(19)20)16-12-4-3-11(9-13(12)18(21)22)26(23,24)17-5-7-25-8-6-17/h3-4,9-10,14,16H,5-8H2,1-2H3,(H,19,20)
InChIKeyFKLHANAHRWAYTA-UHFFFAOYSA-N
XLogP1.14
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid?
The IUPAC name of 3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid (CID 3762450) is 3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid?
The canonical SMILES for 3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid is CC(C)C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid?
The InChIKey is FKLHANAHRWAYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O7S/c1-10(2)14(15(19)20)16-12-4-3-11(9-13(12)18(21)22)26(23,24)17-5-7-25-8-6-17/h3-4,9-10,14,16H,5-8H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid?
3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid has a molecular weight of 387.41 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid is sourced from PubChem (CID 3762450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).