(2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid

C25H26N2O4 — CID 10669708

IUPAC(2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C25H26N2O4/c1-2-3-11-23(25(29)30)27-24(28)21-13-12-18(17-31-20-10-7-14-26-16-20)15-22(21)19-8-5-4-6-9-19/h4-10,12-16,23H,2-3,11,17H2,1H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyPHPCFJVLGBHXOH-QHCPKHFHSA-N
MW418.49 g/mol
LogP4.70
Rot. Bonds10

About (2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid

(2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid (PubChem CID 10669708) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid
PubChem CID10669708
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C25H26N2O4/c1-2-3-11-23(25(29)30)27-24(28)21-13-12-18(17-31-20-10-7-14-26-16-20)15-22(21)19-8-5-4-6-9-19/h4-10,12-16,23H,2-3,11,17H2,1H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyPHPCFJVLGBHXOH-QHCPKHFHSA-N
XLogP4.70
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid (CID 10669708) is (2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid?
The InChIKey is PHPCFJVLGBHXOH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-2-3-11-23(25(29)30)27-24(28)21-13-12-18(17-31-20-10-7-14-26-16-20)15-22(21)19-8-5-4-6-9-19/h4-10,12-16,23H,2-3,11,17H2,1H3,(H,27,28)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid?
(2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 10669708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).