2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid

C28H31NO5 — CID 54580529

IUPAC2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(OCCc3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C28H31NO5/c1-3-22(28(31)32)17-21-9-14-26(33-2)24(18-21)19-29-27(30)23-10-12-25(13-11-23)34-16-15-20-7-5-4-6-8-20/h4-14,18,22H,3,15-17,19H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyGFYXAMCIIBYSOS-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.90
Rot. Bonds12

About 2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid

2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid (PubChem CID 54580529) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid
PubChem CID54580529
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(OCCc3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C28H31NO5/c1-3-22(28(31)32)17-21-9-14-26(33-2)24(18-21)19-29-27(30)23-10-12-25(13-11-23)34-16-15-20-7-5-4-6-8-20/h4-14,18,22H,3,15-17,19H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyGFYXAMCIIBYSOS-UHFFFAOYSA-N
XLogP4.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid (CID 54580529) is 2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(OCCc3ccccc3)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
The InChIKey is GFYXAMCIIBYSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-3-22(28(31)32)17-21-9-14-26(33-2)24(18-21)19-29-27(30)23-10-12-25(13-11-23)34-16-15-20-7-5-4-6-8-20/h4-14,18,22H,3,15-17,19H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[[[4-(2-phenylethoxy)benzoyl]amino]methyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 54580529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).