methyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate

C19H19F3N2O3 — CID 18518088

IUPACmethyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)CN)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3N2O3/c1-27-18(26)10-16(24-17(25)11-23)14-4-2-12(3-5-14)13-6-8-15(9-7-13)19(20,21)22/h2-9,16H,10-11,23H2,1H3,(H,24,25)
InChIKeyWXMFYUJSFZJCPL-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.05
Rot. Bonds6

About methyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate

methyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate (PubChem CID 18518088) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is methyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
PubChem CID18518088
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Namemethyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)CN)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3N2O3/c1-27-18(26)10-16(24-17(25)11-23)14-4-2-12(3-5-14)13-6-8-15(9-7-13)19(20,21)22/h2-9,16H,10-11,23H2,1H3,(H,24,25)
InChIKeyWXMFYUJSFZJCPL-UHFFFAOYSA-N
XLogP3.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The IUPAC name of methyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate (CID 18518088) is methyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate is COC(=O)CC(NC(=O)CN)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The InChIKey is WXMFYUJSFZJCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-27-18(26)10-16(24-17(25)11-23)14-4-2-12(3-5-14)13-6-8-15(9-7-13)19(20,21)22/h2-9,16H,10-11,23H2,1H3,(H,24,25).
What are the key properties of methyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
methyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate has a molecular weight of 380.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-aminoacetyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 18518088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).