(2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride

C5H16Cl2N2O3 — CID 90471472

IUPAC(2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride
SMILESCN(C)C[C@H](N)C(=O)O.Cl.Cl.O
InChIInChI=1S/C5H12N2O2.2ClH.H2O/c1-7(2)3-4(6)5(8)9;;;/h4H,3,6H2,1-2H3,(H,8,9);2*1H;1H2/t4-;;;/m0.../s1
InChIKeyONWDXTLDTNWTNF-WJXVXWFNSA-N
MW223.10 g/mol
LogP-1.02
Rot. Bonds3

About (2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride

(2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride (PubChem CID 90471472) has the molecular formula C5H16Cl2N2O3 and a molecular weight of 223.10 g/mol. Its IUPAC name is (2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride
PubChem CID90471472
Molecular FormulaC5H16Cl2N2O3
Molecular Weight223.10 g/mol
Exact Mass222.05
IUPAC Name(2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride
SMILESCN(C)C[C@H](N)C(=O)O.Cl.Cl.O
InChIInChI=1S/C5H12N2O2.2ClH.H2O/c1-7(2)3-4(6)5(8)9;;;/h4H,3,6H2,1-2H3,(H,8,9);2*1H;1H2/t4-;;;/m0.../s1
InChIKeyONWDXTLDTNWTNF-WJXVXWFNSA-N
XLogP-1.02
TPSA98.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-sulfanylpropanoic acid;N,N-dimethylmethanamine;dihydrochloride
CID 174907487
(2R)-2-amino-3-(diethylamino)propanoic acid
CID 45082341
2-amino-3-[2-(dimethylamino)ethyl-sulfamoylamino]propanoic acid
CID 87289653
2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid
CID 65444022
(2S)-2-amino-3-[bis(sulfanyl)amino]propanoic acid
CID 146014553
(2S)-2-amino-3-[carbamoyl(hydroxy)amino]propanoic acid
CID 45122458
(2S)-2-amino-5-methylhexanoic acid;hydrate
CID 141394996
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
2-(aminomethyl)-3-(dimethylamino)propanoic acid
CID 151961151
2-amino-6-(dimethylamino)hexanoic acid;ethane
CID 177245948
(2S)-2-amino-3-[propan-2-yl(sulfamoyl)amino]propanoic acid
CID 174670415

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride (CID 90471472) is (2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride is CN(C)C[C@H](N)C(=O)O.Cl.Cl.O.
What is the InChIKey of (2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride?
The InChIKey is ONWDXTLDTNWTNF-WJXVXWFNSA-N. The full InChI is InChI=1S/C5H12N2O2.2ClH.H2O/c1-7(2)3-4(6)5(8)9;;;/h4H,3,6H2,1-2H3,(H,8,9);2*1H;1H2/t4-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride?
(2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride has a molecular weight of 223.10 g/mol, XLogP of -1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(dimethylamino)propanoic acid;hydrate;dihydrochloride is sourced from PubChem (CID 90471472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).