2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid

C10H15NO3 — CID 65261167

IUPAC2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid
SMILESC#CC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C10H15NO3/c1-6-7(12)11-10(4,5)9(2,3)8(13)14/h1H,2-5H3,(H,11,12)(H,13,14)
InChIKeyHDVGQTSDMSATML-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.63
Rot. Bonds3

About 2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid

2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid (PubChem CID 65261167) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid
PubChem CID65261167
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid
SMILESC#CC(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C10H15NO3/c1-6-7(12)11-10(4,5)9(2,3)8(13)14/h1H,2-5H3,(H,11,12)(H,13,14)
InChIKeyHDVGQTSDMSATML-UHFFFAOYSA-N
XLogP0.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid (CID 65261167) is 2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid is C#CC(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid?
The InChIKey is HDVGQTSDMSATML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6-7(12)11-10(4,5)9(2,3)8(13)14/h1H,2-5H3,(H,11,12)(H,13,14).
What are the key properties of 2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid?
2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid has a molecular weight of 197.23 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-(prop-2-ynoylamino)butanoic acid is sourced from PubChem (CID 65261167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).