2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid

C14H22N2O3 — CID 79276207

IUPAC2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid
SMILESC#CC(CC)(CC)NC(=O)CN(CC=C)CC(=O)O
InChIInChI=1S/C14H22N2O3/c1-5-9-16(11-13(18)19)10-12(17)15-14(6-2,7-3)8-4/h2,5H,1,7-11H2,3-4H3,(H,15,17)(H,18,19)
InChIKeyKMGCUHPXZZVYHV-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.87
Rot. Bonds9

About 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid

2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid (PubChem CID 79276207) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid
PubChem CID79276207
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid
SMILESC#CC(CC)(CC)NC(=O)CN(CC=C)CC(=O)O
InChIInChI=1S/C14H22N2O3/c1-5-9-16(11-13(18)19)10-12(17)15-14(6-2,7-3)8-4/h2,5H,1,7-11H2,3-4H3,(H,15,17)(H,18,19)
InChIKeyKMGCUHPXZZVYHV-UHFFFAOYSA-N
XLogP0.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid (CID 79276207) is 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid is C#CC(CC)(CC)NC(=O)CN(CC=C)CC(=O)O.
What is the InChIKey of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid?
The InChIKey is KMGCUHPXZZVYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-5-9-16(11-13(18)19)10-12(17)15-14(6-2,7-3)8-4/h2,5H,1,7-11H2,3-4H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid?
2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-prop-2-enylamino]acetic acid has a molecular weight of 266.34 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 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]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).