(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride

C9H14Cl2N2O2 — CID 168719794

IUPAC(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
SMILESCl.Cl.Nc1cccc(C[C@@H](N)C(=O)O)c1
InChIInChI=1S/C9H12N2O2.2ClH/c10-7-3-1-2-6(4-7)5-8(11)9(12)13;;/h1-4,8H,5,10-11H2,(H,12,13);2*1H/t8-;;/m1../s1
InChIKeyKUYMDLJJQHYMCD-YCBDHFTFSA-N
MW253.13 g/mol
LogP1.07
Rot. Bonds3

About (2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride

(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride (PubChem CID 168719794) has the molecular formula C9H14Cl2N2O2 and a molecular weight of 253.13 g/mol. Its IUPAC name is (2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
PubChem CID168719794
Molecular FormulaC9H14Cl2N2O2
Molecular Weight253.13 g/mol
Exact Mass252.04
IUPAC Name(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
SMILESCl.Cl.Nc1cccc(C[C@@H](N)C(=O)O)c1
InChIInChI=1S/C9H12N2O2.2ClH/c10-7-3-1-2-6(4-7)5-8(11)9(12)13;;/h1-4,8H,5,10-11H2,(H,12,13);2*1H/t8-;;/m1../s1
InChIKeyKUYMDLJJQHYMCD-YCBDHFTFSA-N
XLogP1.07
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386
(2S)-2-amino-3-phenylpropanoic acid;aniline
CID 159455369
2-amino-N-[(3-aminophenyl)methyl]-3-phenylpropanamide
CID 110483800
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
CID 20706030
alumane;2-amino-3-phenylpropanoic acid;zirconium;hydrochloride
CID 173334199
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
(2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride
CID 22950701
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
(3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate
CID 57184101

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride?
The IUPAC name of (2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride (CID 168719794) is (2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride?
The canonical SMILES for (2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride is Cl.Cl.Nc1cccc(C[C@@H](N)C(=O)O)c1.
What is the InChIKey of (2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride?
The InChIKey is KUYMDLJJQHYMCD-YCBDHFTFSA-N. The full InChI is InChI=1S/C9H12N2O2.2ClH/c10-7-3-1-2-6(4-7)5-8(11)9(12)13;;/h1-4,8H,5,10-11H2,(H,12,13);2*1H/t8-;;/m1../s1.
What are the key properties of (2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride?
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride has a molecular weight of 253.13 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride is sourced from PubChem (CID 168719794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).