ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride

C8H15Cl2N3O2 — CID 25021753

IUPACethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1cnc[nH]1.Cl.Cl
InChIInChI=1S/C8H13N3O2.2ClH/c1-2-13-8(12)7(9)3-6-4-10-5-11-6;;/h4-5,7H,2-3,9H2,1H3,(H,10,11);2*1H/t7-;;/m0../s1
InChIKeyXAWDMXNJDWMHCN-KLXURFKVSA-N
MW256.13 g/mol
LogP0.69
Rot. Bonds4

About ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride

ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride (PubChem CID 25021753) has the molecular formula C8H15Cl2N3O2 and a molecular weight of 256.13 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
PubChem CID25021753
Molecular FormulaC8H15Cl2N3O2
Molecular Weight256.13 g/mol
Exact Mass255.05
IUPAC Nameethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1cnc[nH]1.Cl.Cl
InChIInChI=1S/C8H13N3O2.2ClH/c1-2-13-8(12)7(9)3-6-4-10-5-11-6;;/h4-5,7H,2-3,9H2,1H3,(H,10,11);2*1H/t7-;;/m0../s1
InChIKeyXAWDMXNJDWMHCN-KLXURFKVSA-N
XLogP0.69
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
CID 90675049
pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61302323
decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 176896524
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
CID 7015307
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385
2-trimethylsilylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57194966
[(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57177492
2-propan-2-yloxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61278463
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104563198
3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 66224172

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride?
The IUPAC name of ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride (CID 25021753) is ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride.
What is the SMILES notation for ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride?
The canonical SMILES for ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride is CCOC(=O)[C@@H](N)Cc1cnc[nH]1.Cl.Cl.
What is the InChIKey of ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride?
The InChIKey is XAWDMXNJDWMHCN-KLXURFKVSA-N. The full InChI is InChI=1S/C8H13N3O2.2ClH/c1-2-13-8(12)7(9)3-6-4-10-5-11-6;;/h4-5,7H,2-3,9H2,1H3,(H,10,11);2*1H/t7-;;/m0../s1.
What are the key properties of ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride?
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride has a molecular weight of 256.13 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride is sourced from PubChem (CID 25021753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).