2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid

C11H18N2O3 — CID 79283109

IUPAC2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(C)C(=O)NCCC
InChIInChI=1S/C11H18N2O3/c1-4-6-12-11(16)9(3)13(7-5-2)8-10(14)15/h2,9H,4,6-8H2,1,3H3,(H,12,16)(H,14,15)
InChIKeyRBQXSVTXXAEPDR-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.08
Rot. Bonds7

About 2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid

2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid (PubChem CID 79283109) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid
PubChem CID79283109
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(C)C(=O)NCCC
InChIInChI=1S/C11H18N2O3/c1-4-6-12-11(16)9(3)13(7-5-2)8-10(14)15/h2,9H,4,6-8H2,1,3H3,(H,12,16)(H,14,15)
InChIKeyRBQXSVTXXAEPDR-UHFFFAOYSA-N
XLogP-0.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
CID 79284351
2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
CID 79273911
2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
CID 79282980
2-[ethyl-[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 54900395
2-[pentan-3-yl(prop-2-ynyl)amino]acetic acid
CID 79286450
2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79272997
2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid
CID 79269384
2-[carboxymethyl-[1-(methylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 63646159
2-[2-aminoethyl(propyl)amino]-N-propylpropanamide
CID 61349368
2-[2-(dimethylamino)ethyl-[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 107425496
1-ethyl-3-propyl-1-prop-2-ynylurea
CID 78970040
2-[[1-(methylamino)-1-oxopropan-2-yl]-(2-methylpropyl)amino]acetic acid
CID 63065911

Frequently Asked Questions

What is the IUPAC name of 2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid (CID 79283109) is 2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(C)C(=O)NCCC.
What is the InChIKey of 2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid?
The InChIKey is RBQXSVTXXAEPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-6-12-11(16)9(3)13(7-5-2)8-10(14)15/h2,9H,4,6-8H2,1,3H3,(H,12,16)(H,14,15).
What are the key properties of 2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid?
2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid has a molecular weight of 226.28 g/mol, XLogP of -0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-oxo-1-(propylamino)propan-2-yl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).