3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid

C12H18N2O4S — CID 122048213

IUPAC3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid
SMILESCC(C)(C)S(=O)(=O)c1ccc(NCCC(=O)O)cn1
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)19(17,18)10-5-4-9(8-14-10)13-7-6-11(15)16/h4-5,8,13H,6-7H2,1-3H3,(H,15,16)
InChIKeyHWRPTZUSUHCMIP-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.54
Rot. Bonds5

About 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid

3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid (PubChem CID 122048213) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid
PubChem CID122048213
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid
SMILESCC(C)(C)S(=O)(=O)c1ccc(NCCC(=O)O)cn1
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)19(17,18)10-5-4-9(8-14-10)13-7-6-11(15)16/h4-5,8,13H,6-7H2,1-3H3,(H,15,16)
InChIKeyHWRPTZUSUHCMIP-UHFFFAOYSA-N
XLogP1.54
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid (CID 122048213) is 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid is CC(C)(C)S(=O)(=O)c1ccc(NCCC(=O)O)cn1.
What is the InChIKey of 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid?
The InChIKey is HWRPTZUSUHCMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(2,3)19(17,18)10-5-4-9(8-14-10)13-7-6-11(15)16/h4-5,8,13H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid?
3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 122048213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).