methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride

C17H27ClN2O4 — CID 119306208

IUPACmethyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride
SMILESCCOc1ccc(CC(CNC(=O)C(C)(C)N)C(=O)OC)cc1.Cl
InChIInChI=1S/C17H26N2O4.ClH/c1-5-23-14-8-6-12(7-9-14)10-13(15(20)22-4)11-19-16(21)17(2,3)18;/h6-9,13H,5,10-11,18H2,1-4H3,(H,19,21);1H
InChIKeyHZFZJVBDBCSXBY-UHFFFAOYSA-N
MW358.87 g/mol
LogP1.69
Rot. Bonds8

About methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride

methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride (PubChem CID 119306208) has the molecular formula C17H27ClN2O4 and a molecular weight of 358.87 g/mol. Its IUPAC name is methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride
PubChem CID119306208
Molecular FormulaC17H27ClN2O4
Molecular Weight358.87 g/mol
Exact Mass358.17
IUPAC Namemethyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride
SMILESCCOc1ccc(CC(CNC(=O)C(C)(C)N)C(=O)OC)cc1.Cl
InChIInChI=1S/C17H26N2O4.ClH/c1-5-23-14-8-6-12(7-9-14)10-13(15(20)22-4)11-19-16(21)17(2,3)18;/h6-9,13H,5,10-11,18H2,1-4H3,(H,19,21);1H
InChIKeyHZFZJVBDBCSXBY-UHFFFAOYSA-N
XLogP1.69
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoate
CID 119753841
methyl 2-[(4-ethoxyphenyl)methyl]-3-(morpholine-3-carbonylamino)propanoate
CID 119753825
tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
CID 103522430
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
(2S)-2-(aminomethyl)-3-(4-ethoxyphenyl)propanamide
CID 29061664
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 119232009
methyl 2-bromo-3-(4-ethoxyanilino)propanoate
CID 103231740
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232269

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride (CID 119306208) is methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride is CCOc1ccc(CC(CNC(=O)C(C)(C)N)C(=O)OC)cc1.Cl.
What is the InChIKey of methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride?
The InChIKey is HZFZJVBDBCSXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4.ClH/c1-5-23-14-8-6-12(7-9-14)10-13(15(20)22-4)11-19-16(21)17(2,3)18;/h6-9,13H,5,10-11,18H2,1-4H3,(H,19,21);1H.
What are the key properties of methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride?
methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 119306208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).