2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid

C13H22N2O3 — CID 79273911

IUPAC2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(C)C(=O)NC(C)(C)CC
InChIInChI=1S/C13H22N2O3/c1-6-8-15(9-11(16)17)10(3)12(18)14-13(4,5)7-2/h1,10H,7-9H2,2-5H3,(H,14,18)(H,16,17)
InChIKeyQXWITBZBGRIWAC-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.70
Rot. Bonds7

About 2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid

2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid (PubChem CID 79273911) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
PubChem CID79273911
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(C)C(=O)NC(C)(C)CC
InChIInChI=1S/C13H22N2O3/c1-6-8-15(9-11(16)17)10(3)12(18)14-13(4,5)7-2/h1,10H,7-9H2,2-5H3,(H,14,18)(H,16,17)
InChIKeyQXWITBZBGRIWAC-UHFFFAOYSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid (CID 79273911) is 2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(C)C(=O)NC(C)(C)CC.
What is the InChIKey of 2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid?
The InChIKey is QXWITBZBGRIWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-6-8-15(9-11(16)17)10(3)12(18)14-13(4,5)7-2/h1,10H,7-9H2,2-5H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid?
2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid has a molecular weight of 254.33 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).