3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid

C12H16N2O4S — CID 114598359

IUPAC3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid
SMILESCS(=O)(=O)c1cccnc1NC(CC(=O)O)C1CC1
InChIInChI=1S/C12H16N2O4S/c1-19(17,18)10-3-2-6-13-12(10)14-9(7-11(15)16)8-4-5-8/h2-3,6,8-9H,4-5,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyFXFIUMHUZUSVDT-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.15
Rot. Bonds6

About 3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid

3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid (PubChem CID 114598359) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid
PubChem CID114598359
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid
SMILESCS(=O)(=O)c1cccnc1NC(CC(=O)O)C1CC1
InChIInChI=1S/C12H16N2O4S/c1-19(17,18)10-3-2-6-13-12(10)14-9(7-11(15)16)8-4-5-8/h2-3,6,8-9H,4-5,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyFXFIUMHUZUSVDT-UHFFFAOYSA-N
XLogP1.15
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid (CID 114598359) is 3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid is CS(=O)(=O)c1cccnc1NC(CC(=O)O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid?
The InChIKey is FXFIUMHUZUSVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-19(17,18)10-3-2-6-13-12(10)14-9(7-11(15)16)8-4-5-8/h2-3,6,8-9H,4-5,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid?
3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid has a molecular weight of 284.34 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 114598359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).