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

C12H20N2O3 — CID 43442392

IUPAC2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetic acid
SMILESC#CC(CC)(CC)NC(=O)CN(C)CC(=O)O
InChIInChI=1S/C12H20N2O3/c1-5-12(6-2,7-3)13-10(15)8-14(4)9-11(16)17/h1H,6-9H2,2-4H3,(H,13,15)(H,16,17)
InChIKeyFDENDPBGWBCNTR-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.31
Rot. Bonds7

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

2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetic acid (PubChem CID 43442392) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetic acid
PubChem CID43442392
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetic acid
SMILESC#CC(CC)(CC)NC(=O)CN(C)CC(=O)O
InChIInChI=1S/C12H20N2O3/c1-5-12(6-2,7-3)13-10(15)8-14(4)9-11(16)17/h1H,6-9H2,2-4H3,(H,13,15)(H,16,17)
InChIKeyFDENDPBGWBCNTR-UHFFFAOYSA-N
XLogP0.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.31
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-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetic acid (CID 43442392) is 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetic acid is C#CC(CC)(CC)NC(=O)CN(C)CC(=O)O.
What is the InChIKey of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetic acid?
The InChIKey is FDENDPBGWBCNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-12(6-2,7-3)13-10(15)8-14(4)9-11(16)17/h1H,6-9H2,2-4H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetic acid?
2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetic acid has a molecular weight of 240.30 g/mol, XLogP of 0.31, 7 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]-methylamino]acetic acid is sourced from PubChem (CID 43442392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).