methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride

C12H17ClN2O4 — CID 119283548

IUPACmethyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(NC(=O)[C@@H](C)N)cc1.Cl
InChIInChI=1S/C12H16N2O4.ClH/c1-8(13)12(16)14-9-3-5-10(6-4-9)18-7-11(15)17-2;/h3-6,8H,7,13H2,1-2H3,(H,14,16);1H/t8-;/m1./s1
InChIKeyJGQPUFOOBMVHDR-DDWIOCJRSA-N
MW288.73 g/mol
LogP0.95
Rot. Bonds5

About methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride

methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride (PubChem CID 119283548) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride
PubChem CID119283548
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Namemethyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(NC(=O)[C@@H](C)N)cc1.Cl
InChIInChI=1S/C12H16N2O4.ClH/c1-8(13)12(16)14-9-3-5-10(6-4-9)18-7-11(15)17-2;/h3-6,8H,7,13H2,1-2H3,(H,14,16);1H/t8-;/m1./s1
InChIKeyJGQPUFOOBMVHDR-DDWIOCJRSA-N
XLogP0.95
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]phenoxy]acetate
CID 79011577
methyl 2-[4-[(2-amino-3-methoxypropanoyl)amino]phenoxy]acetate
CID 81083437
methyl 2-[4-[(2-amino-3-methylpentanoyl)amino]phenoxy]acetate
CID 43700551
3-amino-4-[4-(2-methoxy-2-oxoethoxy)anilino]-4-oxobutanoic acid
CID 64895687
methyl 2-[4-[(3-chloro-2-methylpropanoyl)amino]phenoxy]acetate
CID 62729425
2-amino-N-(4-propoxyphenyl)propanamide
CID 62327124
(2R)-2-amino-N-[4-(2,2-difluoroethoxy)phenyl]propanamide;hydrochloride
CID 119338172
(2R)-2-amino-N-[4-(3-amino-3-oxopropoxy)phenyl]propanamide;hydrochloride
CID 119294951
(2-methoxy-2-oxoethyl) 2-[4-[(2-hydroxyacetyl)amino]phenoxy]acetate
CID 59253966
methyl 2-[4-[2-(2,4-dichlorophenoxy)propanoylamino]phenoxy]acetate
CID 55709148
(2S)-2-amino-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide;hydrochloride
CID 119305650
N-(4-acetamidophenyl)-2-aminopropanamide;hydrochloride
CID 119261426

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride?
The IUPAC name of methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride (CID 119283548) is methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride is COC(=O)COc1ccc(NC(=O)[C@@H](C)N)cc1.Cl.
What is the InChIKey of methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride?
The InChIKey is JGQPUFOOBMVHDR-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H16N2O4.ClH/c1-8(13)12(16)14-9-3-5-10(6-4-9)18-7-11(15)17-2;/h3-6,8H,7,13H2,1-2H3,(H,14,16);1H/t8-;/m1./s1.
What are the key properties of methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride?
methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride has a molecular weight of 288.73 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2R)-2-aminopropanoyl]amino]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 119283548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).