2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid

C13H22N2O3 — CID 79272924

IUPAC2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CCC(CC)CCN
InChIInChI=1S/C13H22N2O3/c1-3-9-15(10-13(17)18)12(16)6-5-11(4-2)7-8-14/h1,11H,4-10,14H2,2H3,(H,17,18)
InChIKeyDWZUYYSQOGUSJF-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.69
Rot. Bonds9

About 2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid

2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid (PubChem CID 79272924) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid
PubChem CID79272924
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CCC(CC)CCN
InChIInChI=1S/C13H22N2O3/c1-3-9-15(10-13(17)18)12(16)6-5-11(4-2)7-8-14/h1,11H,4-10,14H2,2H3,(H,17,18)
InChIKeyDWZUYYSQOGUSJF-UHFFFAOYSA-N
XLogP0.69
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.69
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-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-[(2-aminoacetyl)-prop-2-ynylamino]acetic acid
CID 79275320
2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid
CID 79273312
2-[(4-amino-3-methoxybutanoyl)-prop-2-ynylamino]acetic acid
CID 103156185
2-[2-(aminomethyl)pentanoyl-prop-2-ynylamino]acetic acid
CID 79274102
2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283739
2-[[2-[acetyl(methyl)amino]acetyl]-prop-2-ynylamino]acetic acid
CID 79278098
8-amino-6-ethyloctan-3-one
CID 116578085
2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid
CID 115341560
6-amino-4-ethyl-N-(2-hydroxy-2-methylpropyl)-N-methylhexanamide
CID 79379037
2-[3-aminopropanoyl(carboxymethyl)amino]acetic acid
CID 18934288
6-amino-1-cyclopropyl-4-ethylhexan-1-one
CID 116578317

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid (CID 79272924) is 2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)CCC(CC)CCN.
What is the InChIKey of 2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid?
The InChIKey is DWZUYYSQOGUSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-9-15(10-13(17)18)12(16)6-5-11(4-2)7-8-14/h1,11H,4-10,14H2,2H3,(H,17,18).
What are the key properties of 2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid?
2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid has a molecular weight of 254.33 g/mol, XLogP of 0.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-4-ethylhexanoyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79272924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).