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

C12H16N2O4S — CID 114598295

IUPAC2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid
SMILESCC(Nc1ncccc1S(C)(=O)=O)(C(=O)O)C1CC1
InChIInChI=1S/C12H16N2O4S/c1-12(11(15)16,8-5-6-8)14-10-9(19(2,17)18)4-3-7-13-10/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyOVYLMJYXPNAEJE-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.15
Rot. Bonds5

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

2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid (PubChem CID 114598295) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid
PubChem CID114598295
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid
SMILESCC(Nc1ncccc1S(C)(=O)=O)(C(=O)O)C1CC1
InChIInChI=1S/C12H16N2O4S/c1-12(11(15)16,8-5-6-8)14-10-9(19(2,17)18)4-3-7-13-10/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyOVYLMJYXPNAEJE-UHFFFAOYSA-N
XLogP1.15
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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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Related Compounds

2-Cyclopropyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
CID 64668079
2-Cyclopropyl-2-[[3-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
CID 64669462
2-[(3-Methylsulfonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 114598323
3,3,3-Trifluoro-2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid
CID 114598329
2-[Ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid
CID 70059899
H-Leu-OH.H-Met-OH.pyrid-2-yl-Ala-OH
CID 118469474
(2S)-4-methylsulfanyl-2-(pyridin-2-ylamino)butanoic acid
CID 118498537
3-methyl-N-(5-methylsulfonyl-2-pyridinyl)butanamide
CID 130219783
4-methyl-N-(5-methylsulfonyl-2-pyridinyl)pentanamide
CID 130228030
2-Cyclopropyl-2-(pyridin-3-ylsulfonylamino)propanoic acid
CID 43341802
Methyl 2-methyl-2-[(5-sulfamoyl-2-pyridinyl)amino]pentanoate
CID 62004938
Methyl 3-methyl-2-[(5-sulfamoyl-2-pyridinyl)amino]butanoate
CID 62006413

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid (CID 114598295) is 2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid is CC(Nc1ncccc1S(C)(=O)=O)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid?
The InChIKey is OVYLMJYXPNAEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-12(11(15)16,8-5-6-8)14-10-9(19(2,17)18)4-3-7-13-10/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid?
2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid has a molecular weight of 284.34 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 114598295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).