3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid

C11H22N2O5S — CID 43354101

IUPAC3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O5S/c1-5-6-19(17,18)13-8(4)10(14)12-9(7(2)3)11(15)16/h7-9,13H,5-6H2,1-4H3,(H,12,14)(H,15,16)
InChIKeyIBNBMRRBPGWBOQ-UHFFFAOYSA-N
MW294.37 g/mol
LogP-0.07
Rot. Bonds8

About 3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid

3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid (PubChem CID 43354101) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
PubChem CID43354101
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Name3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O5S/c1-5-6-19(17,18)13-8(4)10(14)12-9(7(2)3)11(15)16/h7-9,13H,5-6H2,1-4H3,(H,12,14)(H,15,16)
InChIKeyIBNBMRRBPGWBOQ-UHFFFAOYSA-N
XLogP-0.07
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(propylsulfonylamino)propanoic acid
CID 7130952
2-cyclopropyl-2-[2-(propylsulfonylamino)propanoylamino]acetic acid
CID 62697454
(2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid
CID 61153628
N-(1-hydroxy-4-methylpentan-3-yl)-2-(propylsulfonylamino)propanamide
CID 103782266
4-methylsulfanyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
CID 43170236
(2S)-2-hydroxy-3-[2-(propylsulfonylamino)propanoylamino]propanoic acid
CID 107833554
N-(2-hydroxyethyl)-2-(propylsulfonylamino)propanamide
CID 43416219
3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765
2-[2-(propylsulfonylamino)propanoylamino]-2-thiophen-2-ylacetic acid
CID 115283908
N-[(2R)-2-hydroxypropyl]-2-(propylsulfonylamino)propanamide
CID 83032343
3-methyl-2-(3-methylbutylsulfonylamino)butanoic acid
CID 63856585
N-(2-methoxyethoxy)-2-(propylsulfonylamino)propanamide
CID 79675663

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid (CID 43354101) is 3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid is CCCS(=O)(=O)NC(C)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid?
The InChIKey is IBNBMRRBPGWBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-5-6-19(17,18)13-8(4)10(14)12-9(7(2)3)11(15)16/h7-9,13H,5-6H2,1-4H3,(H,12,14)(H,15,16).
What are the key properties of 3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid?
3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid has a molecular weight of 294.37 g/mol, XLogP of -0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid is sourced from PubChem (CID 43354101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).