5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid

C10H20N2O6S — CID 81085605

IUPAC5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
SMILESCOCCCC(NC(=O)NCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O6S/c1-18-6-3-4-8(9(13)14)12-10(15)11-5-7-19(2,16)17/h8H,3-7H2,1-2H3,(H,13,14)(H2,11,12,15)
InChIKeyKDLZEDFUSJVOJC-UHFFFAOYSA-N
MW296.35 g/mol
LogP-0.79
Rot. Bonds9

About 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid

5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid (PubChem CID 81085605) has the molecular formula C10H20N2O6S and a molecular weight of 296.35 g/mol. Its IUPAC name is 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
PubChem CID81085605
Molecular FormulaC10H20N2O6S
Molecular Weight296.35 g/mol
Exact Mass296.10
IUPAC Name5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
SMILESCOCCCC(NC(=O)NCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O6S/c1-18-6-3-4-8(9(13)14)12-10(15)11-5-7-19(2,16)17/h8H,3-7H2,1-2H3,(H,13,14)(H2,11,12,15)
InChIKeyKDLZEDFUSJVOJC-UHFFFAOYSA-N
XLogP-0.79
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]pentanoic acid
CID 106340722
3-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
CID 61206300
(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid
CID 55205376
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-5-methoxypentanoic acid
CID 81078633
2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid
CID 81085258
2-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-4-methoxybutanoic acid
CID 106341273
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
CID 107827213
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216
(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 107827205
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 81085400
2-(5-methoxypentylcarbamoylamino)pentanoic acid
CID 113363777

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid?
The IUPAC name of 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid (CID 81085605) is 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid is COCCCC(NC(=O)NCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid?
The InChIKey is KDLZEDFUSJVOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O6S/c1-18-6-3-4-8(9(13)14)12-10(15)11-5-7-19(2,16)17/h8H,3-7H2,1-2H3,(H,13,14)(H2,11,12,15).
What are the key properties of 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid?
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid has a molecular weight of 296.35 g/mol, XLogP of -0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 81085605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).