(2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid

C23H17FN2O4 — CID 156880489

IUPAC(2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid
SMILESN[C@H](Oc1nc(-c2ccccc2)c(-c2ccc(F)cc2)c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C23H17FN2O4/c24-15-8-6-13(7-9-15)19-17-11-10-16(27)12-18(17)22(30-21(25)23(28)29)26-20(19)14-4-2-1-3-5-14/h1-12,21,27H,25H2,(H,28,29)/t21-/m1/s1
InChIKeyABGMAMCLJMTXAW-OAQYLSRUSA-N
MW404.40 g/mol
LogP4.16
Rot. Bonds5

About (2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid

(2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid (PubChem CID 156880489) has the molecular formula C23H17FN2O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is (2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid
PubChem CID156880489
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name(2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid
SMILESN[C@H](Oc1nc(-c2ccccc2)c(-c2ccc(F)cc2)c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C23H17FN2O4/c24-15-8-6-13(7-9-15)19-17-11-10-16(27)12-18(17)22(30-21(25)23(28)29)26-20(19)14-4-2-1-3-5-14/h1-12,21,27H,25H2,(H,28,29)/t21-/m1/s1
InChIKeyABGMAMCLJMTXAW-OAQYLSRUSA-N
XLogP4.16
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
CID 156880161
(2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid
CID 156880464
benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate
CID 156880021
(2R)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid
CID 168754358
(2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid
CID 168754342
2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid
CID 156879986
6-(4-fluorophenyl)-2-phenylpyridin-3-ol
CID 132609684
2-amino-4-(4-fluorophenyl)-3-propan-2-ylquinolin-7-ol;3-hydroxypropanoic acid
CID 156880459
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid
CID 166773195
2-amino-2-[4-(4-fluorophenyl)phenyl]acetic acid
CID 77129028
(2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 168754403
7-amino-8-phenylnaphthalen-2-ol
CID 115057649

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid?
The IUPAC name of (2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid (CID 156880489) is (2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid.
What is the SMILES notation for (2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid?
The canonical SMILES for (2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid is N[C@H](Oc1nc(-c2ccccc2)c(-c2ccc(F)cc2)c2ccc(O)cc12)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid?
The InChIKey is ABGMAMCLJMTXAW-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H17FN2O4/c24-15-8-6-13(7-9-15)19-17-11-10-16(27)12-18(17)22(30-21(25)23(28)29)26-20(19)14-4-2-1-3-5-14/h1-12,21,27H,25H2,(H,28,29)/t21-/m1/s1.
What are the key properties of (2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid?
(2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid has a molecular weight of 404.40 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid is sourced from PubChem (CID 156880489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).