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

C27H23N3O3 — CID 127035637

IUPAC(3S)-3-[4-[[3-(2-cyanophenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccccc3C#N)c2)cc1
InChIInChI=1S/C27H23N3O3/c1-30-14-13-29-27(30)25(16-26(31)32)20-9-11-23(12-10-20)33-18-19-5-4-7-21(15-19)24-8-3-2-6-22(24)17-28/h2-15,25H,16,18H2,1H3,(H,31,32)/t25-/m0/s1
InChIKeyLEQLWOFKCSQPBA-VWLOTQADSA-N
MW437.50 g/mol
LogP5.14
Rot. Bonds8

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

(3S)-3-[4-[[3-(2-cyanophenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (PubChem CID 127035637) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(2-cyanophenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(2-cyanophenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
PubChem CID127035637
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name(3S)-3-[4-[[3-(2-cyanophenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccccc3C#N)c2)cc1
InChIInChI=1S/C27H23N3O3/c1-30-14-13-29-27(30)25(16-26(31)32)20-9-11-23(12-10-20)33-18-19-5-4-7-21(15-19)24-8-3-2-6-22(24)17-28/h2-15,25H,16,18H2,1H3,(H,31,32)/t25-/m0/s1
InChIKeyLEQLWOFKCSQPBA-VWLOTQADSA-N
XLogP5.14
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.14
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-(2-cyanophenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[[3-(2-cyanophenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (CID 127035637) is (3S)-3-[4-[[3-(2-cyanophenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(2-cyanophenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(2-cyanophenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccccc3C#N)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-(2-cyanophenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The InChIKey is LEQLWOFKCSQPBA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-30-14-13-29-27(30)25(16-26(31)32)20-9-11-23(12-10-20)33-18-19-5-4-7-21(15-19)24-8-3-2-6-22(24)17-28/h2-15,25H,16,18H2,1H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(2-cyanophenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
(3S)-3-[4-[[3-(2-cyanophenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid has a molecular weight of 437.50 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(2-cyanophenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is sourced from PubChem (CID 127035637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).