(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid

C24H23F3N2O5 — CID 70170763

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2nc(C(F)(F)F)cc3ccccc23)cc1)C(=O)O
InChIInChI=1S/C24H23F3N2O5/c1-23(2,3)34-22(32)28-18(21(30)31)12-14-8-10-16(11-9-14)33-20-17-7-5-4-6-15(17)13-19(29-20)24(25,26)27/h4-11,13,18H,12H2,1-3H3,(H,28,32)(H,30,31)/t18-/m0/s1
InChIKeyQLWUXPCBCJODLZ-SFHVURJKSA-N
MW476.45 g/mol
LogP5.57
Rot. Bonds6

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid (PubChem CID 70170763) has the molecular formula C24H23F3N2O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid
PubChem CID70170763
Molecular FormulaC24H23F3N2O5
Molecular Weight476.45 g/mol
Exact Mass476.16
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2nc(C(F)(F)F)cc3ccccc23)cc1)C(=O)O
InChIInChI=1S/C24H23F3N2O5/c1-23(2,3)34-22(32)28-18(21(30)31)12-14-8-10-16(11-9-14)33-20-17-7-5-4-6-15(17)13-19(29-20)24(25,26)27/h4-11,13,18H,12H2,1-3H3,(H,28,32)(H,30,31)/t18-/m0/s1
InChIKeyQLWUXPCBCJODLZ-SFHVURJKSA-N
XLogP5.57
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid (CID 70170763) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2nc(C(F)(F)F)cc3ccccc23)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid?
The InChIKey is QLWUXPCBCJODLZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23F3N2O5/c1-23(2,3)34-22(32)28-18(21(30)31)12-14-8-10-16(11-9-14)33-20-17-7-5-4-6-15(17)13-19(29-20)24(25,26)27/h4-11,13,18H,12H2,1-3H3,(H,28,32)(H,30,31)/t18-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid has a molecular weight of 476.45 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 70170763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).