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

C13H19ClN2O3 — CID 119291012

IUPACmethyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
SMILESCOC(=O)C(C)NC(=O)C(N)Cc1ccccc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-9(13(17)18-2)15-12(16)11(14)8-10-6-4-3-5-7-10;/h3-7,9,11H,8,14H2,1-2H3,(H,15,16);1H
InChIKeyWTLLOYMXZZNRKU-UHFFFAOYSA-N
MW286.76 g/mol
LogP0.66
Rot. Bonds5

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

methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride (PubChem CID 119291012) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
PubChem CID119291012
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Namemethyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
SMILESCOC(=O)C(C)NC(=O)C(N)Cc1ccccc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-9(13(17)18-2)15-12(16)11(14)8-10-6-4-3-5-7-10;/h3-7,9,11H,8,14H2,1-2H3,(H,15,16);1H
InChIKeyWTLLOYMXZZNRKU-UHFFFAOYSA-N
XLogP0.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 175796377
2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate
CID 70619244
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
diphenylphosphoryl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate
CID 70142216
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
CID 11425598
(2S)-2-amino-N-[1-oxo-1-(propylamino)propan-2-yl]-3-phenylpropanamide
CID 61180741
2-amino-N-[(2S)-4-fluoro-3-oxobutan-2-yl]-3-phenylpropanamide
CID 59684100
methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate
CID 175796372

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride?
The IUPAC name of methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride (CID 119291012) is methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride.
What is the SMILES notation for methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride?
The canonical SMILES for methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride is COC(=O)C(C)NC(=O)C(N)Cc1ccccc1.Cl.
What is the InChIKey of methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride?
The InChIKey is WTLLOYMXZZNRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c1-9(13(17)18-2)15-12(16)11(14)8-10-6-4-3-5-7-10;/h3-7,9,11H,8,14H2,1-2H3,(H,15,16);1H.
What are the key properties of methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride?
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride is sourced from PubChem (CID 119291012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).