ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride

C12H19Cl2N3O3 — CID 70248930

IUPACethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
SMILESCCOC(=O)CC(NC(=O)CN)c1cccnc1.Cl.Cl
InChIInChI=1S/C12H17N3O3.2ClH/c1-2-18-12(17)6-10(15-11(16)7-13)9-4-3-5-14-8-9;;/h3-5,8,10H,2,6-7,13H2,1H3,(H,15,16);2*1H
InChIKeyKIRYTHMREFRBLC-UHFFFAOYSA-N
MW324.21 g/mol
LogP0.99
Rot. Bonds6

About ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride

ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride (PubChem CID 70248930) has the molecular formula C12H19Cl2N3O3 and a molecular weight of 324.21 g/mol. Its IUPAC name is ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
PubChem CID70248930
Molecular FormulaC12H19Cl2N3O3
Molecular Weight324.21 g/mol
Exact Mass323.08
IUPAC Nameethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
SMILESCCOC(=O)CC(NC(=O)CN)c1cccnc1.Cl.Cl
InChIInChI=1S/C12H17N3O3.2ClH/c1-2-18-12(17)6-10(15-11(16)7-13)9-4-3-5-14-8-9;;/h3-5,8,10H,2,6-7,13H2,1H3,(H,15,16);2*1H
InChIKeyKIRYTHMREFRBLC-UHFFFAOYSA-N
XLogP0.99
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 3-amino-2-pyridin-3-ylpropanoate;dihydrochloride
CID 19697901
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride?
The IUPAC name of ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride (CID 70248930) is ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride.
What is the SMILES notation for ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride?
The canonical SMILES for ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride is CCOC(=O)CC(NC(=O)CN)c1cccnc1.Cl.Cl.
What is the InChIKey of ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride?
The InChIKey is KIRYTHMREFRBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.2ClH/c1-2-18-12(17)6-10(15-11(16)7-13)9-4-3-5-14-8-9;;/h3-5,8,10H,2,6-7,13H2,1H3,(H,15,16);2*1H.
What are the key properties of ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride?
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride has a molecular weight of 324.21 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride is sourced from PubChem (CID 70248930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).