(2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid

C25H26FN3O4 — CID 118549712

IUPAC(2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid
SMILESN[C@@H](COc1ccc(F)cc1)[C@](O)(Cc1cc(N2CCc3ccccc3C2)ccn1)C(=O)O
InChIInChI=1S/C25H26FN3O4/c26-19-5-7-22(8-6-19)33-16-23(27)25(32,24(30)31)14-20-13-21(9-11-28-20)29-12-10-17-3-1-2-4-18(17)15-29/h1-9,11,13,23,32H,10,12,14-16,27H2,(H,30,31)/t23-,25+/m0/s1
InChIKeyYUJZGVXAVAQMKU-UKILVPOCSA-N
MW451.50 g/mol
LogP2.55
Rot. Bonds8

About (2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid

(2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid (PubChem CID 118549712) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid
PubChem CID118549712
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name(2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid
SMILESN[C@@H](COc1ccc(F)cc1)[C@](O)(Cc1cc(N2CCc3ccccc3C2)ccn1)C(=O)O
InChIInChI=1S/C25H26FN3O4/c26-19-5-7-22(8-6-19)33-16-23(27)25(32,24(30)31)14-20-13-21(9-11-28-20)29-12-10-17-3-1-2-4-18(17)15-29/h1-9,11,13,23,32H,10,12,14-16,27H2,(H,30,31)/t23-,25+/m0/s1
InChIKeyYUJZGVXAVAQMKU-UKILVPOCSA-N
XLogP2.55
TPSA108.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid (CID 118549712) is (2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid is N[C@@H](COc1ccc(F)cc1)[C@](O)(Cc1cc(N2CCc3ccccc3C2)ccn1)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid?
The InChIKey is YUJZGVXAVAQMKU-UKILVPOCSA-N. The full InChI is InChI=1S/C25H26FN3O4/c26-19-5-7-22(8-6-19)33-16-23(27)25(32,24(30)31)14-20-13-21(9-11-28-20)29-12-10-17-3-1-2-4-18(17)15-29/h1-9,11,13,23,32H,10,12,14-16,27H2,(H,30,31)/t23-,25+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid?
(2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid has a molecular weight of 451.50 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid is sourced from PubChem (CID 118549712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).