3-[methylsulfonyl(propan-2-yl)amino]propanoic acid

C7H15NO4S — CID 60828665

IUPAC3-[methylsulfonyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C7H15NO4S/c1-6(2)8(13(3,11)12)5-4-7(9)10/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyHHMTVHYYINYWNR-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.13
Rot. Bonds5

About 3-[methylsulfonyl(propan-2-yl)amino]propanoic acid

3-[methylsulfonyl(propan-2-yl)amino]propanoic acid (PubChem CID 60828665) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-[methylsulfonyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methylsulfonyl(propan-2-yl)amino]propanoic acid
PubChem CID60828665
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name3-[methylsulfonyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C7H15NO4S/c1-6(2)8(13(3,11)12)5-4-7(9)10/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyHHMTVHYYINYWNR-UHFFFAOYSA-N
XLogP0.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methylsulfonyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[methylsulfonyl(propan-2-yl)amino]propanoic acid (CID 60828665) is 3-[methylsulfonyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[methylsulfonyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[methylsulfonyl(propan-2-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-[methylsulfonyl(propan-2-yl)amino]propanoic acid?
The InChIKey is HHMTVHYYINYWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c1-6(2)8(13(3,11)12)5-4-7(9)10/h6H,4-5H2,1-3H3,(H,9,10).
What are the key properties of 3-[methylsulfonyl(propan-2-yl)amino]propanoic acid?
3-[methylsulfonyl(propan-2-yl)amino]propanoic acid has a molecular weight of 209.27 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methylsulfonyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 60828665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).