3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride

C14H22Cl2N2O4 — CID 174903167

IUPAC3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride
SMILESCOC(=O)C1(N)CC1.Cl.Cl.NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C9H11NO2.C5H9NO2.2ClH/c10-8(6-9(11)12)7-4-2-1-3-5-7;1-8-4(7)5(6)2-3-5;;/h1-5,8H,6,10H2,(H,11,12);2-3,6H2,1H3;2*1H
InChIKeyVLBGJVLSATXADP-UHFFFAOYSA-N
MW353.25 g/mol
LogP1.66
Rot. Bonds4

About 3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride

3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride (PubChem CID 174903167) has the molecular formula C14H22Cl2N2O4 and a molecular weight of 353.25 g/mol. Its IUPAC name is 3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride
PubChem CID174903167
Molecular FormulaC14H22Cl2N2O4
Molecular Weight353.25 g/mol
Exact Mass352.10
IUPAC Name3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride
SMILESCOC(=O)C1(N)CC1.Cl.Cl.NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C9H11NO2.C5H9NO2.2ClH/c10-8(6-9(11)12)7-4-2-1-3-5-7;1-8-4(7)5(6)2-3-5;;/h1-5,8H,6,10H2,(H,11,12);2-3,6H2,1H3;2*1H
InChIKeyVLBGJVLSATXADP-UHFFFAOYSA-N
XLogP1.66
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride?
The IUPAC name of 3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride (CID 174903167) is 3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride.
What is the SMILES notation for 3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride?
The canonical SMILES for 3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride is COC(=O)C1(N)CC1.Cl.Cl.NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride?
The InChIKey is VLBGJVLSATXADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C5H9NO2.2ClH/c10-8(6-9(11)12)7-4-2-1-3-5-7;1-8-4(7)5(6)2-3-5;;/h1-5,8H,6,10H2,(H,11,12);2-3,6H2,1H3;2*1H.
What are the key properties of 3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride?
3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride has a molecular weight of 353.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-phenylpropanoic acid;methyl 1-aminocyclopropane-1-carboxylate;dihydrochloride is sourced from PubChem (CID 174903167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).