2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid

C10H16N2O4 — CID 66175118

IUPAC2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid
SMILESC#CC(C)(C)NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-5-9(2,3)12-8(15)11-6-10(4,16)7(13)14/h1,16H,6H2,2-4H3,(H,13,14)(H2,11,12,15)
InChIKeyXZJKOTWIXSZRKK-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.47
Rot. Bonds4

About 2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid

2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid (PubChem CID 66175118) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid
PubChem CID66175118
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid
SMILESC#CC(C)(C)NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-5-9(2,3)12-8(15)11-6-10(4,16)7(13)14/h1,16H,6H2,2-4H3,(H,13,14)(H2,11,12,15)
InChIKeyXZJKOTWIXSZRKK-UHFFFAOYSA-N
XLogP-0.47
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid (CID 66175118) is 2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid is C#CC(C)(C)NC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid?
The InChIKey is XZJKOTWIXSZRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-5-9(2,3)12-8(15)11-6-10(4,16)7(13)14/h1,16H,6H2,2-4H3,(H,13,14)(H2,11,12,15).
What are the key properties of 2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid?
2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.47, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-(2-methylbut-3-yn-2-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 66175118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).