methyl 2,2-diaminopropanoate;dihydrochloride

C4H12Cl2N2O2 — CID 142678303

IUPACmethyl 2,2-diaminopropanoate;dihydrochloride
SMILESCOC(=O)C(C)(N)N.Cl.Cl
InChIInChI=1S/C4H10N2O2.2ClH/c1-4(5,6)3(7)8-2;;/h5-6H2,1-2H3;2*1H
InChIKeyNCHZEGSJQOWAND-UHFFFAOYSA-N
MW191.06 g/mol
LogP-0.36
Rot. Bonds1

About methyl 2,2-diaminopropanoate;dihydrochloride

methyl 2,2-diaminopropanoate;dihydrochloride (PubChem CID 142678303) has the molecular formula C4H12Cl2N2O2 and a molecular weight of 191.06 g/mol. Its IUPAC name is methyl 2,2-diaminopropanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2,2-diaminopropanoate;dihydrochloride
PubChem CID142678303
Molecular FormulaC4H12Cl2N2O2
Molecular Weight191.06 g/mol
Exact Mass190.03
IUPAC Namemethyl 2,2-diaminopropanoate;dihydrochloride
SMILESCOC(=O)C(C)(N)N.Cl.Cl
InChIInChI=1S/C4H10N2O2.2ClH/c1-4(5,6)3(7)8-2;;/h5-6H2,1-2H3;2*1H
InChIKeyNCHZEGSJQOWAND-UHFFFAOYSA-N
XLogP-0.36
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.06
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-amino-2,2-dihydroxyacetate
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methyl (2R)-2,3-diamino-2-methyl-3-oxopropanoate
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methyl 2-amino-2-methylselanylpropanoate
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CID 45086680
methyl (2S,3R)-2-amino-3-hydroxy-2-methylbutanoate
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methyl (3S)-2-amino-3-hydroxy-2-methylbutanoate
CID 175060753
3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
CID 88675587
methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate
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CID 69435032

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-diaminopropanoate;dihydrochloride?
The IUPAC name of methyl 2,2-diaminopropanoate;dihydrochloride (CID 142678303) is methyl 2,2-diaminopropanoate;dihydrochloride.
What is the SMILES notation for methyl 2,2-diaminopropanoate;dihydrochloride?
The canonical SMILES for methyl 2,2-diaminopropanoate;dihydrochloride is COC(=O)C(C)(N)N.Cl.Cl.
What is the InChIKey of methyl 2,2-diaminopropanoate;dihydrochloride?
The InChIKey is NCHZEGSJQOWAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2.2ClH/c1-4(5,6)3(7)8-2;;/h5-6H2,1-2H3;2*1H.
What are the key properties of methyl 2,2-diaminopropanoate;dihydrochloride?
methyl 2,2-diaminopropanoate;dihydrochloride has a molecular weight of 191.06 g/mol, XLogP of -0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-diaminopropanoate;dihydrochloride is sourced from PubChem (CID 142678303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).