4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid

C10H19NO5S — CID 112700739

IUPAC4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid
SMILESCC(C(=O)NC(C)(C)CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H19NO5S/c1-7(17(4,15)16)9(14)11-10(2,3)6-5-8(12)13/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)
InChIKeyIDELCFADSHQSCP-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.18
Rot. Bonds6

About 4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid

4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid (PubChem CID 112700739) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid
PubChem CID112700739
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid
SMILESCC(C(=O)NC(C)(C)CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H19NO5S/c1-7(17(4,15)16)9(14)11-10(2,3)6-5-8(12)13/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)
InChIKeyIDELCFADSHQSCP-UHFFFAOYSA-N
XLogP0.18
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 62049630
N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methylsulfonylpropanamide
CID 104520531
4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid
CID 62041552
4-methyl-4-(2,4,4-trimethylpentan-2-ylcarbamoylamino)pentanoic acid
CID 62049861
4-methyl-4-[[2-(methylsulfamoyl)acetyl]amino]pentanoic acid
CID 119357249
N-(1-hydroxy-2-methylbutan-2-yl)-2-methylsulfonylpropanamide
CID 115776855
N-(1-bromo-3-methylpentan-3-yl)-2-methylsulfonylpropanamide
CID 106169039
4-methyl-4-[[2-[1-(methylsulfonylmethyl)cyclopropyl]acetyl]amino]pentanoic acid
CID 119357761
4-[(3-cyclohexyl-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 119204002
4-methyl-4-[[propan-2-yl(propyl)carbamoyl]amino]pentanoic acid
CID 62048697
4-[bis(2-methylpropyl)carbamoylamino]-4-methylpentanoic acid
CID 62049660
4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 104984300

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid (CID 112700739) is 4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid is CC(C(=O)NC(C)(C)CCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid?
The InChIKey is IDELCFADSHQSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-7(17(4,15)16)9(14)11-10(2,3)6-5-8(12)13/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13).
What are the key properties of 4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid?
4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid has a molecular weight of 265.33 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid is sourced from PubChem (CID 112700739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).