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

C26H27NO5 — CID 10113721

IUPAC2-[[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C26H27NO5/c1-3-19(26(29)30)15-18-9-14-24(31-2)21(16-18)17-27-25(28)20-10-12-23(13-11-20)32-22-7-5-4-6-8-22/h4-14,16,19H,3,15,17H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyKSCHLJOGABPFTR-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.07
Rot. Bonds10

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

2-[[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]methyl]butanoic acid (PubChem CID 10113721) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]methyl]butanoic acid
PubChem CID10113721
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name2-[[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccccc3)cc2)c1)C(=O)O
InChIInChI=1S/C26H27NO5/c1-3-19(26(29)30)15-18-9-14-24(31-2)21(16-18)17-27-25(28)20-10-12-23(13-11-20)32-22-7-5-4-6-8-22/h4-14,16,19H,3,15,17H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyKSCHLJOGABPFTR-UHFFFAOYSA-N
XLogP5.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.07
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-phenoxybenzoyl)amino]methyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]methyl]butanoic acid (CID 10113721) is 2-[[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccccc3)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]methyl]butanoic acid?
The InChIKey is KSCHLJOGABPFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-3-19(26(29)30)15-18-9-14-24(31-2)21(16-18)17-27-25(28)20-10-12-23(13-11-20)32-22-7-5-4-6-8-22/h4-14,16,19H,3,15,17H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]methyl]butanoic acid?
2-[[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]methyl]butanoic acid has a molecular weight of 433.50 g/mol, XLogP of 5.07, 10 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-phenoxybenzoyl)amino]methyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 10113721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).