[(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride

C8H14ClN3O6 — CID 88751629

IUPAC[(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride
SMILESCCN(OC(=O)CC(N)=O)OC(=O)CC(N)=O.Cl
InChIInChI=1S/C8H13N3O6.ClH/c1-2-11(16-7(14)3-5(9)12)17-8(15)4-6(10)13;/h2-4H2,1H3,(H2,9,12)(H2,10,13);1H
InChIKeyJKTZHXITAPJYFX-UHFFFAOYSA-N
MW283.67 g/mol
LogP-1.60
Rot. Bonds7

About [(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride

[(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride (PubChem CID 88751629) has the molecular formula C8H14ClN3O6 and a molecular weight of 283.67 g/mol. Its IUPAC name is [(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride.

Molecular Properties

Compound Name[(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride
PubChem CID88751629
Molecular FormulaC8H14ClN3O6
Molecular Weight283.67 g/mol
Exact Mass283.06
IUPAC Name[(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride
SMILESCCN(OC(=O)CC(N)=O)OC(=O)CC(N)=O.Cl
InChIInChI=1S/C8H13N3O6.ClH/c1-2-11(16-7(14)3-5(9)12)17-8(15)4-6(10)13;/h2-4H2,1H3,(H2,9,12)(H2,10,13);1H
InChIKeyJKTZHXITAPJYFX-UHFFFAOYSA-N
XLogP-1.60
TPSA142.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-amino 3-O-(diethylamino) propanedioate
CID 174719636
bis(3-amino-3-oxopropanoyl) oxalate
CID 174616357
propanediamide
CID 7911
propanamide;hydrate;hydrochloride
CID 19791604
ethyl N-(3-amino-3-oxopropanoyl)-N-ethoxycarbonylcarbamate
CID 151456777
[amino(ethyl)amino] hydrogen carbonate
CID 174793362
methyl N-(2-amino-2-oxoethyl)-N-ethylcarbamate
CID 103101669
diethylamino 2-amino-2-oxoacetate
CID 123923586
tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 161137810
methyl 2-[bis(2-amino-2-oxoethyl)amino]acetate
CID 62921537
ethyl 3-[hydroxy(methyl)amino]-3-oxopropanoate
CID 10057807
(2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
CID 154682418

Frequently Asked Questions

What is the IUPAC name of [(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride?
The IUPAC name of [(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride (CID 88751629) is [(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride.
What is the SMILES notation for [(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride?
The canonical SMILES for [(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride is CCN(OC(=O)CC(N)=O)OC(=O)CC(N)=O.Cl.
What is the InChIKey of [(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride?
The InChIKey is JKTZHXITAPJYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O6.ClH/c1-2-11(16-7(14)3-5(9)12)17-8(15)4-6(10)13;/h2-4H2,1H3,(H2,9,12)(H2,10,13);1H.
What are the key properties of [(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride?
[(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride has a molecular weight of 283.67 g/mol, XLogP of -1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-amino-3-oxopropanoyl)oxy-ethylamino] 3-amino-3-oxopropanoate;hydrochloride is sourced from PubChem (CID 88751629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).