3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid

C12H19NO3 — CID 116537205

IUPAC3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid
SMILESC#CC(C)(C)NC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H19NO3/c1-7-12(5,6)13-9(14)8(10(15)16)11(2,3)4/h1,8H,2-6H3,(H,13,14)(H,15,16)
InChIKeyHYILVQNBDSZNNH-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.26
Rot. Bonds3

About 3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid

3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid (PubChem CID 116537205) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid
PubChem CID116537205
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid
SMILESC#CC(C)(C)NC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H19NO3/c1-7-12(5,6)13-9(14)8(10(15)16)11(2,3)4/h1,8H,2-6H3,(H,13,14)(H,15,16)
InChIKeyHYILVQNBDSZNNH-UHFFFAOYSA-N
XLogP1.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid
CID 114898512
(2S)-2-amino-N-(2-methylbut-3-yn-2-yl)butanamide
CID 79023372
2,3-dimethyl-4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid
CID 77014818
(2R)-4-hydroxy-2-(2-methylbut-3-yn-2-ylcarbamoylamino)butanoic acid
CID 107827927
3-methoxy-2-(2-methylbut-3-yn-2-ylamino)propanoic acid
CID 103252045
2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid
CID 66175118
methyl 2-(2-methylbut-3-yn-2-ylamino)-2-oxoacetate
CID 112617293
2-carbonofluoridoyl-3,3-dimethylbutanoic acid
CID 150820895
3-amino-3-methyl-N-(2-methylbut-3-yn-2-yl)butanamide
CID 64677680
1,3-bis(2-methylbut-3-yn-2-yl)-1-[2-methylbut-3-yn-2-yl(2-methylbut-3-yn-2-ylcarbamoyl)amino]urea
CID 57149147
3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid
CID 116537490
3-amino-2,2-dimethyl-N-(2-methylbut-3-yn-2-yl)propanamide
CID 115426741

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid (CID 116537205) is 3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid is C#CC(C)(C)NC(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid?
The InChIKey is HYILVQNBDSZNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-7-12(5,6)13-9(14)8(10(15)16)11(2,3)4/h1,8H,2-6H3,(H,13,14)(H,15,16).
What are the key properties of 3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid?
3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(2-methylbut-3-yn-2-ylcarbamoyl)butanoic acid is sourced from PubChem (CID 116537205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).