2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid

C11H13N3O2 — CID 79284579

IUPAC2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(C)c1cnccn1
InChIInChI=1S/C11H13N3O2/c1-3-6-14(8-11(15)16)9(2)10-7-12-4-5-13-10/h1,4-5,7,9H,6,8H2,2H3,(H,15,16)
InChIKeySMGRQQOMHLFIFC-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.56
Rot. Bonds5

About 2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid

2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid (PubChem CID 79284579) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid
PubChem CID79284579
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(C)c1cnccn1
InChIInChI=1S/C11H13N3O2/c1-3-6-14(8-11(15)16)9(2)10-7-12-4-5-13-10/h1,4-5,7,9H,6,8H2,2H3,(H,15,16)
InChIKeySMGRQQOMHLFIFC-UHFFFAOYSA-N
XLogP0.56
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid (CID 79284579) is 2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid is C#CCN(CC(=O)O)C(C)c1cnccn1.
What is the InChIKey of 2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid?
The InChIKey is SMGRQQOMHLFIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-3-6-14(8-11(15)16)9(2)10-7-12-4-5-13-10/h1,4-5,7,9H,6,8H2,2H3,(H,15,16).
What are the key properties of 2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid?
2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid has a molecular weight of 219.24 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl(1-pyrazin-2-ylethyl)amino]acetic acid is sourced from PubChem (CID 79284579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).