2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid

C23H23F3N2O7 — CID 67570146

IUPAC2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)c1ccc2c(c1)CCNC2)C(=O)c1ccc(OCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N2O5.C2HF3O2/c1-13(20(26)14-4-6-18(7-5-14)28-12-19(24)25)23-21(27)16-2-3-17-11-22-9-8-15(17)10-16;3-2(4,5)1(6)7/h2-7,10,13,22H,8-9,11-12H2,1H3,(H,23,27)(H,24,25);(H,6,7)/t13-;/m0./s1
InChIKeyNIJUIOLLOQXSPT-ZOWNYOTGSA-N
MW496.44 g/mol
LogP2.43
Rot. Bonds7

About 2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid

2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67570146) has the molecular formula C23H23F3N2O7 and a molecular weight of 496.44 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID67570146
Molecular FormulaC23H23F3N2O7
Molecular Weight496.44 g/mol
Exact Mass496.15
IUPAC Name2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)c1ccc2c(c1)CCNC2)C(=O)c1ccc(OCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N2O5.C2HF3O2/c1-13(20(26)14-4-6-18(7-5-14)28-12-19(24)25)23-21(27)16-2-3-17-11-22-9-8-15(17)10-16;3-2(4,5)1(6)7/h2-7,10,13,22H,8-9,11-12H2,1H3,(H,23,27)(H,24,25);(H,6,7)/t13-;/m0./s1
InChIKeyNIJUIOLLOQXSPT-ZOWNYOTGSA-N
XLogP2.43
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-methyl-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66898299
3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid
CID 110489057
2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 67569963
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid
CID 67569316
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide
CID 67569315
2-[4-[(2S)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]phenoxy]acetic acid
CID 67570091
N-(1-hydroxy-2-methylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 110489043
ethyl 2-(2,3-dihydro-1H-isoindole-5-carbonylamino)propanoate
CID 103998748
1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid
CID 67161114
bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid)
CID 171932237
N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25014380
N-[1-(methylamino)-1-oxopropan-2-yl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998735

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid (CID 67570146) is 2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid is C[C@H](NC(=O)c1ccc2c(c1)CCNC2)C(=O)c1ccc(OCC(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NIJUIOLLOQXSPT-ZOWNYOTGSA-N. The full InChI is InChI=1S/C21H22N2O5.C2HF3O2/c1-13(20(26)14-4-6-18(7-5-14)28-12-19(24)25)23-21(27)16-2-3-17-11-22-9-8-15(17)10-16;3-2(4,5)1(6)7/h2-7,10,13,22H,8-9,11-12H2,1H3,(H,23,27)(H,24,25);(H,6,7)/t13-;/m0./s1.
What are the key properties of 2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 496.44 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67570146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).