methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride

C12H17ClN2O3 — CID 13131506

IUPACmethyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C12H16N2O3.ClH/c1-17-11(15)8-14-12(16)10(13)7-9-5-3-2-4-6-9;/h2-6,10H,7-8,13H2,1H3,(H,14,16);1H/t10-;/m0./s1
InChIKeyVZLMBUDOOLWFBO-PPHPATTJSA-N
MW272.73 g/mol
LogP0.27
Rot. Bonds5

About methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride

methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride (PubChem CID 13131506) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
PubChem CID13131506
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Namemethyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C12H16N2O3.ClH/c1-17-11(15)8-14-12(16)10(13)7-9-5-3-2-4-6-9;/h2-6,10H,7-8,13H2,1H3,(H,14,16);1H/t10-;/m0./s1
InChIKeyVZLMBUDOOLWFBO-PPHPATTJSA-N
XLogP0.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-amino-3-phenylpropanoyl)amino]acetate;hydrochloride
CID 70536433
methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride
CID 119282834
methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 102060390
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
(2S)-2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119274169
2-amino-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119271418
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
(2S)-2-amino-N-(3,3-dimethylbutyl)-3-phenylpropanamide;hydrochloride
CID 119279534
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
ethyl 3-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119281055
(2S)-2-amino-N-phenacyl-3-phenylpropanamide
CID 54565286

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride?
The IUPAC name of methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride (CID 13131506) is methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride is COC(=O)CNC(=O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride?
The InChIKey is VZLMBUDOOLWFBO-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16N2O3.ClH/c1-17-11(15)8-14-12(16)10(13)7-9-5-3-2-4-6-9;/h2-6,10H,7-8,13H2,1H3,(H,14,16);1H/t10-;/m0./s1.
What are the key properties of methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride?
methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride has a molecular weight of 272.73 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride is sourced from PubChem (CID 13131506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).