2-[propanoyl(prop-2-ynyl)amino]acetic acid

C8H11NO3 — CID 79280271

IUPAC2-[propanoyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CC
InChIInChI=1S/C8H11NO3/c1-3-5-9(6-8(11)12)7(10)4-2/h1H,4-6H2,2H3,(H,11,12)
InChIKeyBJOQDNJQDVBIRE-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.06
Rot. Bonds4

About 2-[propanoyl(prop-2-ynyl)amino]acetic acid

2-[propanoyl(prop-2-ynyl)amino]acetic acid (PubChem CID 79280271) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-[propanoyl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[propanoyl(prop-2-ynyl)amino]acetic acid
PubChem CID79280271
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-[propanoyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CC
InChIInChI=1S/C8H11NO3/c1-3-5-9(6-8(11)12)7(10)4-2/h1H,4-6H2,2H3,(H,11,12)
InChIKeyBJOQDNJQDVBIRE-UHFFFAOYSA-N
XLogP-0.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminoacetyl)-prop-2-ynylamino]acetic acid
CID 79275320
2-[[2-[acetyl(methyl)amino]acetyl]-prop-2-ynylamino]acetic acid
CID 79278098
2-[carboxymethyl(propanoyl)amino]acetic acid
CID 18934284
2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid
CID 79273312
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid
CID 79271961
2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid
CID 79272924
2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284807
2-[(4-amino-3-methoxybutanoyl)-prop-2-ynylamino]acetic acid
CID 103156185
2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283739
2-[[2-ethoxyethyl(methyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 81056729
2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 106330660

Frequently Asked Questions

What is the IUPAC name of 2-[propanoyl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[propanoyl(prop-2-ynyl)amino]acetic acid (CID 79280271) is 2-[propanoyl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[propanoyl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[propanoyl(prop-2-ynyl)amino]acetic acid is C#CCN(CC(=O)O)C(=O)CC.
What is the InChIKey of 2-[propanoyl(prop-2-ynyl)amino]acetic acid?
The InChIKey is BJOQDNJQDVBIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-5-9(6-8(11)12)7(10)4-2/h1H,4-6H2,2H3,(H,11,12).
What are the key properties of 2-[propanoyl(prop-2-ynyl)amino]acetic acid?
2-[propanoyl(prop-2-ynyl)amino]acetic acid has a molecular weight of 169.18 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propanoyl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 79280271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).