methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

C18H22F4N2O5 — CID 166849280

IUPACmethyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H22F4N2O5/c1-17(2,3)29-16(27)23-9-14(25)24-13(8-15(26)28-4)10-5-6-12(19)11(7-10)18(20,21)22/h5-7,13H,8-9H2,1-4H3,(H,23,27)(H,24,25)/t13-/m0/s1
InChIKeyPAAJMTXRBNVQEJ-ZDUSSCGKSA-N
MW422.38 g/mol
LogP3.09
Rot. Bonds6

About methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (PubChem CID 166849280) has the molecular formula C18H22F4N2O5 and a molecular weight of 422.38 g/mol. Its IUPAC name is methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
PubChem CID166849280
Molecular FormulaC18H22F4N2O5
Molecular Weight422.38 g/mol
Exact Mass422.15
IUPAC Namemethyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H22F4N2O5/c1-17(2,3)29-16(27)23-9-14(25)24-13(8-15(26)28-4)10-5-6-12(19)11(7-10)18(20,21)22/h5-7,13H,8-9H2,1-4H3,(H,23,27)(H,24,25)/t13-/m0/s1
InChIKeyPAAJMTXRBNVQEJ-ZDUSSCGKSA-N
XLogP3.09
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 11037191
methyl (3S)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 166849279
methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 169493814
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 176904641
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate
CID 157046783
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoate
CID 166849593
tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 107289984
methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89407762

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (CID 166849280) is methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is COC(=O)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The InChIKey is PAAJMTXRBNVQEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22F4N2O5/c1-17(2,3)29-16(27)23-9-14(25)24-13(8-15(26)28-4)10-5-6-12(19)11(7-10)18(20,21)22/h5-7,13H,8-9H2,1-4H3,(H,23,27)(H,24,25)/t13-/m0/s1.
What are the key properties of methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate has a molecular weight of 422.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is sourced from PubChem (CID 166849280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).