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

C11H23NO4S — CID 65097829

IUPAC3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid
SMILESCCS(=O)(=O)CCCN(CCC(=O)O)C(C)C
InChIInChI=1S/C11H23NO4S/c1-4-17(15,16)9-5-7-12(10(2)3)8-6-11(13)14/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyNLOHUTLBIDPFGH-UHFFFAOYSA-N
MW265.37 g/mol
LogP1.00
Rot. Bonds9

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

3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid (PubChem CID 65097829) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is 3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid
PubChem CID65097829
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Name3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid
SMILESCCS(=O)(=O)CCCN(CCC(=O)O)C(C)C
InChIInChI=1S/C11H23NO4S/c1-4-17(15,16)9-5-7-12(10(2)3)8-6-11(13)14/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyNLOHUTLBIDPFGH-UHFFFAOYSA-N
XLogP1.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid
CID 65058433
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid
CID 62324292
3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid
CID 104648419
3-[3-methylbutyl(propan-2-yl)amino]propanoic acid
CID 60840337
4-[octyl(propan-2-yl)amino]butanoic acid
CID 60833622
4-[2-methylbutyl(propan-2-yl)amino]butanoic acid
CID 62105886
3-[cyanomethyl(propan-2-yl)amino]propanoic acid
CID 60838486
3-[3-morpholin-4-ylpropyl(propan-2-yl)amino]propanoic acid
CID 82328609
4-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 82182568
4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid
CID 104808716
4-[2-methylpentyl(propan-2-yl)amino]butanoic acid
CID 62265559

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid (CID 65097829) is 3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid is CCS(=O)(=O)CCCN(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid?
The InChIKey is NLOHUTLBIDPFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4S/c1-4-17(15,16)9-5-7-12(10(2)3)8-6-11(13)14/h10H,4-9H2,1-3H3,(H,13,14).
What are the key properties of 3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid?
3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid has a molecular weight of 265.37 g/mol, XLogP of 1.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 65097829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).