4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C13H25NO4 — CID 43529684

IUPAC4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCCOCCCNC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C13H25NO4/c1-5-18-8-6-7-14-11(15)9-13(4,10(2)3)12(16)17/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyVERRHWJOHCSJRN-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.67
Rot. Bonds9

About 4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 43529684) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID43529684
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCCOCCCNC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C13H25NO4/c1-5-18-8-6-7-14-11(15)9-13(4,10(2)3)12(16)17/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyVERRHWJOHCSJRN-UHFFFAOYSA-N
XLogP1.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Oxo-3-(propan-2-yl)pyrrolidine-3-carboxylic acid
CID 83529533
Ethyl 5-oxo-3-(propan-2-yl)pyrrolidine-3-carboxylate
CID 119031281
2-Methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 43529728
2-Methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid
CID 55175138
2-Methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
CID 63826599
4-[(2,2-Difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 106167943
4-[(2,2-Difluoro-3-hydroxypropyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 106167948
4-[2-(2,2-Difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 114127106
4-(2,2-Difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 115405506
2-Methyl-4-oxo-2-propan-2-yl-4-(5,5,5-trifluoropentylamino)butanoic acid
CID 115515712
2-Methyl-4-oxo-2-propan-2-yl-4-(4,4,4-trifluorobutylamino)butanoic acid
CID 115515742
(2R)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoic acid
CID 10514392

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 43529684) is 4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CCOCCCNC(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is VERRHWJOHCSJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-18-8-6-7-14-11(15)9-13(4,10(2)3)12(16)17/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 43529684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).