5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid

C12H19N3O4S — CID 81082251

IUPAC5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
SMILESCOCCCC(NC(=O)NCCc1nccs1)C(=O)O
InChIInChI=1S/C12H19N3O4S/c1-19-7-2-3-9(11(16)17)15-12(18)14-5-4-10-13-6-8-20-10/h6,8-9H,2-5,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyNVJXMMUZONJJBB-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.86
Rot. Bonds9

About 5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid

5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid (PubChem CID 81082251) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
PubChem CID81082251
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
SMILESCOCCCC(NC(=O)NCCc1nccs1)C(=O)O
InChIInChI=1S/C12H19N3O4S/c1-19-7-2-3-9(11(16)17)15-12(18)14-5-4-10-13-6-8-20-10/h6,8-9H,2-5,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyNVJXMMUZONJJBB-UHFFFAOYSA-N
XLogP0.86
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.86
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

(2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 107566965
(2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 63240719
4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid
CID 120702808
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
CID 81085605
5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
CID 81081279
(2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid
CID 107839059
4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 55076436
2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid
CID 81085258
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
(2R)-5-methoxy-2-(4-methoxybutylcarbamoylamino)-5-oxopentanoic acid
CID 107827213
5-methoxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]pentanoic acid
CID 106340722
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid (CID 81082251) is 5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid is COCCCC(NC(=O)NCCc1nccs1)C(=O)O.
What is the InChIKey of 5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is NVJXMMUZONJJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-19-7-2-3-9(11(16)17)15-12(18)14-5-4-10-13-6-8-20-10/h6,8-9H,2-5,7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid?
5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 301.37 g/mol, XLogP of 0.86, 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-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 81082251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).