2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid

C13H21NO3 — CID 103206484

IUPAC2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid
SMILESC#CCCCNC(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C13H21NO3/c1-4-7-8-9-14-11(15)10-13(5-2,6-3)12(16)17/h1H,5-10H2,2-3H3,(H,14,15)(H,16,17)
InChIKeyKTDFQXHVROHFCY-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.80
Rot. Bonds8

About 2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid

2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid (PubChem CID 103206484) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid
PubChem CID103206484
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid
SMILESC#CCCCNC(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C13H21NO3/c1-4-7-8-9-14-11(15)10-13(5-2,6-3)12(16)17/h1H,5-10H2,2-3H3,(H,14,15)(H,16,17)
InChIKeyKTDFQXHVROHFCY-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-hex-5-ynyl-3,3-dimethylbutanamide
CID 103758094
2,2-diethyl-4-(2-methoxyethylamino)-4-oxobutanoic acid
CID 43529310
4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 106208691
4-[[4-(cyclopropylamino)-4-oxobutyl]amino]-2,2-diethyl-4-oxobutanoic acid
CID 79377280
2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid
CID 104759072
2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
CID 54867533
2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 54867747
2,2-diethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 43529729
1-butyl-3-pent-4-ynylurea
CID 103708294
2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid
CID 103517333
3-methylsulfanyl-N-pent-4-ynylpropanamide
CID 103708752
4-ethoxy-N-pent-4-ynylbutanamide
CID 103708929

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid (CID 103206484) is 2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid is C#CCCCNC(=O)CC(CC)(CC)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid?
The InChIKey is KTDFQXHVROHFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-7-8-9-14-11(15)10-13(5-2,6-3)12(16)17/h1H,5-10H2,2-3H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid?
2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid is sourced from PubChem (CID 103206484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).