methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate

C13H15F3N2O4 — CID 18518052

IUPACmethyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)CN)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O4/c1-21-12(20)6-10(18-11(19)7-17)8-3-2-4-9(5-8)22-13(14,15)16/h2-5,10H,6-7,17H2,1H3,(H,18,19)
InChIKeyHHWZKJWRSYUWMQ-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.26
Rot. Bonds6

About methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate

methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate (PubChem CID 18518052) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
PubChem CID18518052
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Namemethyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)CN)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O4/c1-21-12(20)6-10(18-11(19)7-17)8-3-2-4-9(5-8)22-13(14,15)16/h2-5,10H,6-7,17H2,1H3,(H,18,19)
InChIKeyHHWZKJWRSYUWMQ-UHFFFAOYSA-N
XLogP1.26
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 11037191
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
CID 166849593
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate
CID 157046783
methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 168802536
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[3-methoxy-5-(trifluoromethyl)phenyl]propanoate
CID 166849504
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
(3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
CID 139414551
methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 120560793
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
3-(ethylamino)-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 107105283
3-amino-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 103694228

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate (CID 18518052) is methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate is COC(=O)CC(NC(=O)CN)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is HHWZKJWRSYUWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-21-12(20)6-10(18-11(19)7-17)8-3-2-4-9(5-8)22-13(14,15)16/h2-5,10H,6-7,17H2,1H3,(H,18,19).
What are the key properties of methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 320.27 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 18518052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).