2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid

C27H30N2O4 — CID 69229143

IUPAC2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid
SMILESCOc1ccc(CN(C2CCCc3cccnc32)C(CO)(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H30N2O4/c1-33-23-14-12-21(13-15-23)18-29(24-11-5-9-22-10-6-16-28-25(22)24)27(19-30,26(31)32)17-20-7-3-2-4-8-20/h2-4,6-8,10,12-16,24,30H,5,9,11,17-19H2,1H3,(H,31,32)
InChIKeyDBPKSWWPHZNZPN-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.03
Rot. Bonds9

About 2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid

2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid (PubChem CID 69229143) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid
PubChem CID69229143
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid
SMILESCOc1ccc(CN(C2CCCc3cccnc32)C(CO)(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C27H30N2O4/c1-33-23-14-12-21(13-15-23)18-29(24-11-5-9-22-10-6-16-28-25(22)24)27(19-30,26(31)32)17-20-7-3-2-4-8-20/h2-4,6-8,10,12-16,24,30H,5,9,11,17-19H2,1H3,(H,31,32)
InChIKeyDBPKSWWPHZNZPN-UHFFFAOYSA-N
XLogP4.03
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid?
The IUPAC name of 2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid (CID 69229143) is 2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid is COc1ccc(CN(C2CCCc3cccnc32)C(CO)(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid?
The InChIKey is DBPKSWWPHZNZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-33-23-14-12-21(13-15-23)18-29(24-11-5-9-22-10-6-16-28-25(22)24)27(19-30,26(31)32)17-20-7-3-2-4-8-20/h2-4,6-8,10,12-16,24,30H,5,9,11,17-19H2,1H3,(H,31,32).
What are the key properties of 2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid?
2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid has a molecular weight of 446.55 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-hydroxy-2-[(4-methoxyphenyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propanoic acid is sourced from PubChem (CID 69229143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).