methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride

C16H25ClN2O4 — CID 119787116

IUPACmethyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1cccc(CNC(=O)[C@@H](N)C(C)(C)C)c1.Cl
InChIInChI=1S/C16H24N2O4.ClH/c1-16(2,3)14(17)15(20)18-9-11-6-5-7-12(8-11)22-10-13(19)21-4;/h5-8,14H,9-10,17H2,1-4H3,(H,18,20);1H/t14-;/m1./s1
InChIKeyZLJZLNAAOZKSRL-PFEQFJNWSA-N
MW344.84 g/mol
LogP1.65
Rot. Bonds6

About methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride

methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride (PubChem CID 119787116) has the molecular formula C16H25ClN2O4 and a molecular weight of 344.84 g/mol. Its IUPAC name is methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride
PubChem CID119787116
Molecular FormulaC16H25ClN2O4
Molecular Weight344.84 g/mol
Exact Mass344.15
IUPAC Namemethyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1cccc(CNC(=O)[C@@H](N)C(C)(C)C)c1.Cl
InChIInChI=1S/C16H24N2O4.ClH/c1-16(2,3)14(17)15(20)18-9-11-6-5-7-12(8-11)22-10-13(19)21-4;/h5-8,14H,9-10,17H2,1-4H3,(H,18,20);1H/t14-;/m1./s1
InChIKeyZLJZLNAAOZKSRL-PFEQFJNWSA-N
XLogP1.65
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119746713
(2S)-2-amino-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3,3-dimethylbutanamide
CID 119769412
(2S)-2-amino-N-[(3-butoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 119714525
methyl 2-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenoxy]acetate;hydrochloride
CID 120793431
methyl 2-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenoxy]acetate
CID 120793432
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
methyl 2-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenoxy]acetate
CID 119787093
methyl 2-[3-(ethylaminomethyl)phenoxy]acetate
CID 60882225
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate
CID 54144555
methyl 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetate
CID 63057754
methyl 2-[3-(2-aminobutyl)phenoxy]acetate
CID 54929271

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride?
The IUPAC name of methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride (CID 119787116) is methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride?
The canonical SMILES for methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride is COC(=O)COc1cccc(CNC(=O)[C@@H](N)C(C)(C)C)c1.Cl.
What is the InChIKey of methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride?
The InChIKey is ZLJZLNAAOZKSRL-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H24N2O4.ClH/c1-16(2,3)14(17)15(20)18-9-11-6-5-7-12(8-11)22-10-13(19)21-4;/h5-8,14H,9-10,17H2,1-4H3,(H,18,20);1H/t14-;/m1./s1.
What are the key properties of methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride?
methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride has a molecular weight of 344.84 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 119787116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).