3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid

C17H26N2O5S — CID 120520335

IUPAC3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cnc(C2CCCO2)s1
InChIInChI=1S/C17H26N2O5S/c1-3-23-8-5-7-19(11-12(2)17(21)22)16(20)14-10-18-15(25-14)13-6-4-9-24-13/h10,12-13H,3-9,11H2,1-2H3,(H,21,22)
InChIKeyMTRJKTJVJVVRDT-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.58
Rot. Bonds10

About 3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid

3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 120520335) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid
PubChem CID120520335
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cnc(C2CCCO2)s1
InChIInChI=1S/C17H26N2O5S/c1-3-23-8-5-7-19(11-12(2)17(21)22)16(20)14-10-18-15(25-14)13-6-4-9-24-13/h10,12-13H,3-9,11H2,1-2H3,(H,21,22)
InChIKeyMTRJKTJVJVVRDT-UHFFFAOYSA-N
XLogP2.58
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-propylamino]acetic acid
CID 120519603
3-[3-ethoxypropyl-(5-ethyl-1,3-oxazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 119208459
3-[3-ethoxypropyl-(1-methylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 119208314
3-[3-ethoxypropyl-(3-methylpyridine-2-carbonyl)amino]-2-methylpropanoic acid
CID 120520296
3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 120520331
2-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]acetic acid
CID 120513587
3-[3-ethoxypropyl-(2-methoxyacetyl)amino]-2-methylpropanoic acid
CID 82325749
3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208280
3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208279
3-[3-ethoxypropyl(1H-indole-6-carbonyl)amino]-2-methylpropanoic acid
CID 119208488
3-[3-ethoxypropyl-(4-fluoro-3-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 120520259
3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 120520318

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid (CID 120520335) is 3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)c1cnc(C2CCCO2)s1.
What is the InChIKey of 3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is MTRJKTJVJVVRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-3-23-8-5-7-19(11-12(2)17(21)22)16(20)14-10-18-15(25-14)13-6-4-9-24-13/h10,12-13H,3-9,11H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid?
3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 370.47 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 120520335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).