ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride

C12H20ClNO3 — CID 174956794

IUPACethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
SMILESCCO.COC(=O)C(N)Cc1ccccc1.Cl
InChIInChI=1S/C10H13NO2.C2H6O.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;1-2-3;/h2-6,9H,7,11H2,1H3;3H,2H2,1H3;1H
InChIKeyDPPNFIHOHRXSQB-UHFFFAOYSA-N
MW261.75 g/mol
LogP1.15
Rot. Bonds3

About ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride

ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride (PubChem CID 174956794) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
PubChem CID174956794
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Nameethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
SMILESCCO.COC(=O)C(N)Cc1ccccc1.Cl
InChIInChI=1S/C10H13NO2.C2H6O.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;1-2-3;/h2-6,9H,7,11H2,1H3;3H,2H2,1H3;1H
InChIKeyDPPNFIHOHRXSQB-UHFFFAOYSA-N
XLogP1.15
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
deuteriomethyl (2S)-2-amino-3-phenylpropanoate
CID 56622485
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171

Frequently Asked Questions

What is the IUPAC name of ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride?
The IUPAC name of ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride (CID 174956794) is ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride is CCO.COC(=O)C(N)Cc1ccccc1.Cl.
What is the InChIKey of ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is DPPNFIHOHRXSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C2H6O.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;1-2-3;/h2-6,9H,7,11H2,1H3;3H,2H2,1H3;1H.
What are the key properties of ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride?
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 261.75 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 174956794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).