3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid

C9H19NO4S — CID 82326367

IUPAC3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid
SMILESCC(C)CCN(CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-8(2)4-6-10(15(3,13)14)7-5-9(11)12/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyGEBZPVWNVFNIKG-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.77
Rot. Bonds7

About 3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid

3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid (PubChem CID 82326367) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid
PubChem CID82326367
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid
SMILESCC(C)CCN(CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-8(2)4-6-10(15(3,13)14)7-5-9(11)12/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyGEBZPVWNVFNIKG-UHFFFAOYSA-N
XLogP0.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid (CID 82326367) is 3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid is CC(C)CCN(CCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid?
The InChIKey is GEBZPVWNVFNIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-8(2)4-6-10(15(3,13)14)7-5-9(11)12/h8H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid?
3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid has a molecular weight of 237.32 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methylbutyl(methylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 82326367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).