2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid

C10H19NO5S — CID 104517676

IUPAC2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid
SMILESCCCC(CNC(=O)C(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO5S/c1-4-5-8(10(13)14)6-11-9(12)7(2)17(3,15)16/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyKKACIYITXZCRLX-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.04
Rot. Bonds7

About 2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid

2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid (PubChem CID 104517676) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid
PubChem CID104517676
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid
SMILESCCCC(CNC(=O)C(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H19NO5S/c1-4-5-8(10(13)14)6-11-9(12)7(2)17(3,15)16/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyKKACIYITXZCRLX-UHFFFAOYSA-N
XLogP0.04
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpropanoylamino)methyl]pentanoic acid
CID 65218926
N-(2-aminopentyl)-2-methylsulfonylpropanamide
CID 115737770
2-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]pentanoic acid
CID 103309212
2-[(2-ethylhexanoylamino)methyl]pentanoic acid
CID 65218605
(2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid
CID 97324622
3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 115924085
2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 107832064
2-[(methylcarbamoylamino)methyl]pentanoic acid
CID 65217625
2-[(2-aminoethylcarbamoylamino)methyl]pentanoic acid
CID 65223138
N-(4-amino-2-methylbutyl)-2-methylsulfonylpropanamide
CID 104522528
2-[[(2-methoxyacetyl)amino]methyl]pentanoic acid
CID 65218680
2-[[(3-amino-2-methoxypropanoyl)amino]methyl]pentanoic acid
CID 106113025

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid?
The IUPAC name of 2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid (CID 104517676) is 2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid?
The canonical SMILES for 2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid is CCCC(CNC(=O)C(C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid?
The InChIKey is KKACIYITXZCRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-4-5-8(10(13)14)6-11-9(12)7(2)17(3,15)16/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid?
2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid has a molecular weight of 265.33 g/mol, XLogP of 0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid is sourced from PubChem (CID 104517676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).