2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid

C13H22N2O3 — CID 65263780

IUPAC2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
SMILESC#CC(CC)(CC)NC(=O)CNC(C)(C)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-6-13(7-2,8-3)15-10(16)9-14-12(4,5)11(17)18/h1,14H,7-9H2,2-5H3,(H,15,16)(H,17,18)
InChIKeyNUVWZTSYXHVIFS-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.75
Rot. Bonds7

About 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid

2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid (PubChem CID 65263780) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
PubChem CID65263780
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
SMILESC#CC(CC)(CC)NC(=O)CNC(C)(C)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-6-13(7-2,8-3)15-10(16)9-14-12(4,5)11(17)18/h1,14H,7-9H2,2-5H3,(H,15,16)(H,17,18)
InChIKeyNUVWZTSYXHVIFS-UHFFFAOYSA-N
XLogP0.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.75
H-Bond Donors ≤ 53
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-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid (CID 65263780) is 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid is C#CC(CC)(CC)NC(=O)CNC(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The InChIKey is NUVWZTSYXHVIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-6-13(7-2,8-3)15-10(16)9-14-12(4,5)11(17)18/h1,14H,7-9H2,2-5H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid?
2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 65263780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).