(2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid

C25H27NO3 — CID 69470864

IUPAC(2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid
SMILESCc1ccc(-c2ccc(C(O[C@@H](CC(C)C)C(=O)O)c3ccccc3)cc2)cn1
InChIInChI=1S/C25H27NO3/c1-17(2)15-23(25(27)28)29-24(20-7-5-4-6-8-20)21-13-11-19(12-14-21)22-10-9-18(3)26-16-22/h4-14,16-17,23-24H,15H2,1-3H3,(H,27,28)/t23-,24?/m0/s1
InChIKeyFQNJVSUQQLCPNO-UXMRNZNESA-N
MW389.50 g/mol
LogP5.66
Rot. Bonds8

About (2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid

(2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid (PubChem CID 69470864) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid
PubChem CID69470864
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid
SMILESCc1ccc(-c2ccc(C(O[C@@H](CC(C)C)C(=O)O)c3ccccc3)cc2)cn1
InChIInChI=1S/C25H27NO3/c1-17(2)15-23(25(27)28)29-24(20-7-5-4-6-8-20)21-13-11-19(12-14-21)22-10-9-18(3)26-16-22/h4-14,16-17,23-24H,15H2,1-3H3,(H,27,28)/t23-,24?/m0/s1
InChIKeyFQNJVSUQQLCPNO-UXMRNZNESA-N
XLogP5.66
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid (CID 69470864) is (2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid is Cc1ccc(-c2ccc(C(O[C@@H](CC(C)C)C(=O)O)c3ccccc3)cc2)cn1.
What is the InChIKey of (2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid?
The InChIKey is FQNJVSUQQLCPNO-UXMRNZNESA-N. The full InChI is InChI=1S/C25H27NO3/c1-17(2)15-23(25(27)28)29-24(20-7-5-4-6-8-20)21-13-11-19(12-14-21)22-10-9-18(3)26-16-22/h4-14,16-17,23-24H,15H2,1-3H3,(H,27,28)/t23-,24?/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid?
(2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid has a molecular weight of 389.50 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanoic acid is sourced from PubChem (CID 69470864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).