(3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

C27H26N2O4 — CID 127035639

IUPAC(3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCOc1cccc(-c2cccc(COc3ccc([C@H](CC(=O)O)c4nccn4C)cc3)c2)c1
InChIInChI=1S/C27H26N2O4/c1-29-14-13-28-27(29)25(17-26(30)31)20-9-11-23(12-10-20)33-18-19-5-3-6-21(15-19)22-7-4-8-24(16-22)32-2/h3-16,25H,17-18H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyBPLZXRTWEVKOLF-VWLOTQADSA-N
MW442.52 g/mol
LogP5.28
Rot. Bonds9

About (3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

(3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (PubChem CID 127035639) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
PubChem CID127035639
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCOc1cccc(-c2cccc(COc3ccc([C@H](CC(=O)O)c4nccn4C)cc3)c2)c1
InChIInChI=1S/C27H26N2O4/c1-29-14-13-28-27(29)25(17-26(30)31)20-9-11-23(12-10-20)33-18-19-5-3-6-21(15-19)22-7-4-8-24(16-22)32-2/h3-16,25H,17-18H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyBPLZXRTWEVKOLF-VWLOTQADSA-N
XLogP5.28
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (CID 127035639) is (3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is COc1cccc(-c2cccc(COc3ccc([C@H](CC(=O)O)c4nccn4C)cc3)c2)c1.
What is the InChIKey of (3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The InChIKey is BPLZXRTWEVKOLF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-29-14-13-28-27(29)25(17-26(30)31)20-9-11-23(12-10-20)33-18-19-5-3-6-21(15-19)22-7-4-8-24(16-22)32-2/h3-16,25H,17-18H2,1-2H3,(H,30,31)/t25-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
(3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is sourced from PubChem (CID 127035639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).