2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid

C11H18N2O3 — CID 114418439

IUPAC2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid
SMILESC#CC(C)NC(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-6-8(2)12-10(16)13(7-9(14)15)11(3,4)5/h1,8H,7H2,2-5H3,(H,12,16)(H,14,15)
InChIKeyIJVMPMQEIIYRTE-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.90
Rot. Bonds3

About 2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid

2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid (PubChem CID 114418439) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid
PubChem CID114418439
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid
SMILESC#CC(C)NC(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-6-8(2)12-10(16)13(7-9(14)15)11(3,4)5/h1,8H,7H2,2-5H3,(H,12,16)(H,14,15)
InChIKeyIJVMPMQEIIYRTE-UHFFFAOYSA-N
XLogP0.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.90
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-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid (CID 114418439) is 2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid is C#CC(C)NC(=O)N(CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid?
The InChIKey is IJVMPMQEIIYRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-6-8(2)12-10(16)13(7-9(14)15)11(3,4)5/h1,8H,7H2,2-5H3,(H,12,16)(H,14,15).
What are the key properties of 2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid?
2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid has a molecular weight of 226.28 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 114418439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).