methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride

C16H22ClF3N2O4 — CID 119737239

IUPACmethyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCNCC(C)C(=O)NC(CC(=O)OC)c1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C16H21F3N2O4.ClH/c1-10(9-20-2)15(23)21-13(8-14(22)24-3)11-4-6-12(7-5-11)25-16(17,18)19;/h4-7,10,13,20H,8-9H2,1-3H3,(H,21,23);1H
InChIKeyXGAKYACCUZFDJZ-UHFFFAOYSA-N
MW398.81 g/mol
LogP2.58
Rot. Bonds8

About methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride

methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride (PubChem CID 119737239) has the molecular formula C16H22ClF3N2O4 and a molecular weight of 398.81 g/mol. Its IUPAC name is methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
PubChem CID119737239
Molecular FormulaC16H22ClF3N2O4
Molecular Weight398.81 g/mol
Exact Mass398.12
IUPAC Namemethyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCNCC(C)C(=O)NC(CC(=O)OC)c1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C16H21F3N2O4.ClH/c1-10(9-20-2)15(23)21-13(8-14(22)24-3)11-4-6-12(7-5-11)25-16(17,18)19;/h4-7,10,13,20H,8-9H2,1-3H3,(H,21,23);1H
InChIKeyXGAKYACCUZFDJZ-UHFFFAOYSA-N
XLogP2.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774586
methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 120560793
3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189878
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 42957249
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
ethyl 3-(4-bromophenyl)-3-[[2-methyl-3-(methylamino)propanoyl]amino]propanoate
CID 119771874
N-[1-(4-methoxyphenyl)pentyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119774273
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907
2-methyl-3-(methylamino)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119748726
methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 120705825
methyl (3R)-3-[2-(3-methylphenoxy)ethylcarbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 51962583
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride (CID 119737239) is methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride is CNCC(C)C(=O)NC(CC(=O)OC)c1ccc(OC(F)(F)F)cc1.Cl.
What is the InChIKey of methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The InChIKey is XGAKYACCUZFDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4.ClH/c1-10(9-20-2)15(23)21-13(8-14(22)24-3)11-4-6-12(7-5-11)25-16(17,18)19;/h4-7,10,13,20H,8-9H2,1-3H3,(H,21,23);1H.
What are the key properties of methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride has a molecular weight of 398.81 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 119737239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).