(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid

C21H22F3NO5 — CID 154815308

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C21H22F3NO5/c1-20(2,3)30-19(28)25-17(18(26)27)12-13-4-8-15(9-5-13)29-16-10-6-14(7-11-16)21(22,23)24/h4-11,17H,12H2,1-3H3,(H,25,28)(H,26,27)/t17-/m1/s1
InChIKeyLAXVDSXPLXKLES-QGZVFWFLSA-N
MW425.40 g/mol
LogP5.02
Rot. Bonds6

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid (PubChem CID 154815308) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
PubChem CID154815308
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C21H22F3NO5/c1-20(2,3)30-19(28)25-17(18(26)27)12-13-4-8-15(9-5-13)29-16-10-6-14(7-11-16)21(22,23)24/h4-11,17H,12H2,1-3H3,(H,25,28)(H,26,27)/t17-/m1/s1
InChIKeyLAXVDSXPLXKLES-QGZVFWFLSA-N
XLogP5.02
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid with MolForge

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-propylphenoxy)phenyl]propanoic acid
CID 143389901
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid (CID 154815308) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The InChIKey is LAXVDSXPLXKLES-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-20(2,3)30-19(28)25-17(18(26)27)12-13-4-8-15(9-5-13)29-16-10-6-14(7-11-16)21(22,23)24/h4-11,17H,12H2,1-3H3,(H,25,28)(H,26,27)/t17-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid has a molecular weight of 425.40 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 154815308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).