3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid

C11H17NO3 — CID 107986943

IUPAC3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid
SMILESCC#CC(=O)NC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C11H17NO3/c1-5-6-9(13)12-8(7-10(14)15)11(2,3)4/h8H,7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyUXQYLMIQRDLVIU-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.02
Rot. Bonds3

About 3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid

3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid (PubChem CID 107986943) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid
PubChem CID107986943
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid
SMILESCC#CC(=O)NC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C11H17NO3/c1-5-6-9(13)12-8(7-10(14)15)11(2,3)4/h8H,7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyUXQYLMIQRDLVIU-UHFFFAOYSA-N
XLogP1.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(but-2-ynoylamino)butanedioic acid
CID 107986892
N-(3,3-dimethylbutan-2-yl)but-2-ynamide
CID 130700534
(3R)-4,4-dimethyl-3-(methylamino)pentanoic acid;hydrochloride
CID 170900105
3-(but-2-ynoylamino)hexanoic acid
CID 107986940
N-(1-hydroxy-3-methylbutan-2-yl)but-2-ynamide
CID 107989772
N-(1-amino-3-methylbutan-2-yl)but-2-ynamide
CID 107990479
4,4-dimethyl-3-[[(2R)-oxolane-2-carbonyl]amino]pentanoic acid
CID 104855942
(2R)-2-(but-2-ynoylamino)-4-hydroxybutanoic acid
CID 107987058
3-(but-2-ynoylamino)-2-methylbutanoic acid
CID 107986969
N-[(2S)-4-hydroxybutan-2-yl]but-2-ynamide
CID 130660257
3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid
CID 107794801
(2S)-2-(but-2-ynoylamino)hexanoic acid
CID 107987026

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid?
The IUPAC name of 3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid (CID 107986943) is 3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid is CC#CC(=O)NC(CC(=O)O)C(C)(C)C.
What is the InChIKey of 3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid?
The InChIKey is UXQYLMIQRDLVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-6-9(13)12-8(7-10(14)15)11(2,3)4/h8H,7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid?
3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107986943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).