methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate

C18H23F3N2O6 — CID 11037191

IUPACmethyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)OC(C)(C)C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H23F3N2O6/c1-17(2,3)29-16(26)22-10-14(24)23-13(9-15(25)27-4)11-6-5-7-12(8-11)28-18(19,20)21/h5-8,13H,9-10H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyVNPFZWQYSZDUBS-UHFFFAOYSA-N
MW420.38 g/mol
LogP2.83
Rot. Bonds7

About methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate

methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate (PubChem CID 11037191) has the molecular formula C18H23F3N2O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
PubChem CID11037191
Molecular FormulaC18H23F3N2O6
Molecular Weight420.38 g/mol
Exact Mass420.15
IUPAC Namemethyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)OC(C)(C)C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H23F3N2O6/c1-17(2,3)29-16(26)22-10-14(24)23-13(9-15(25)27-4)11-6-5-7-12(8-11)28-18(19,20)21/h5-8,13H,9-10H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyVNPFZWQYSZDUBS-UHFFFAOYSA-N
XLogP2.83
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 166849280
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89407762
methyl (3S)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 166849279
methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091
methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 168802536
ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751360
methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170751238
methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 176904641
(3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
CID 139414551
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate
CID 102366154

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate (CID 11037191) is methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate is COC(=O)CC(NC(=O)CNC(=O)OC(C)(C)C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is VNPFZWQYSZDUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O6/c1-17(2,3)29-16(26)22-10-14(24)23-13(9-15(25)27-4)11-6-5-7-12(8-11)28-18(19,20)21/h5-8,13H,9-10H2,1-4H3,(H,22,26)(H,23,24).
What are the key properties of methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 420.38 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 11037191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).