3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid

C30H35NO4 — CID 67485610

IUPAC3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
SMILESCC(CCc1ccc(C(=O)NCCC(=O)O)cc1)COc1cccc(-c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C30H35NO4/c1-21(2)24-13-15-25(16-14-24)27-5-4-6-28(19-27)35-20-22(3)7-8-23-9-11-26(12-10-23)30(34)31-18-17-29(32)33/h4-6,9-16,19,21-22H,7-8,17-18,20H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyYBIKDJJPRVXANF-UHFFFAOYSA-N
MW473.61 g/mol
LogP6.33
Rot. Bonds12

About 3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid

3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid (PubChem CID 67485610) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is 3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
PubChem CID67485610
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
SMILESCC(CCc1ccc(C(=O)NCCC(=O)O)cc1)COc1cccc(-c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C30H35NO4/c1-21(2)24-13-15-25(16-14-24)27-5-4-6-28(19-27)35-20-22(3)7-8-23-9-11-26(12-10-23)30(34)31-18-17-29(32)33/h4-6,9-16,19,21-22H,7-8,17-18,20H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyYBIKDJJPRVXANF-UHFFFAOYSA-N
XLogP6.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485215
methyl 3-[[4-[3-methyl-4-[[5-methyl-6-(4-propan-2-ylphenyl)-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoate
CID 67485298
3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 67485313
3-[[4-[4-[4-(4-tert-butylphenyl)-3-methylphenoxy]-3-methylbutyl]-3-fluorobenzoyl]amino]propanoic acid
CID 67485113
3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20770309
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851645
3-[[4-[7-[4-(3-acetylphenyl)phenyl]sulfanylheptyl]benzoyl]amino]propanoic acid
CID 67485943
3-[(4-propan-2-ylphenyl)methoxy]-N-propylbenzamide
CID 86031288
3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 67485973
3-[[4-[4-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485342
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid
CID 46897029

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid (CID 67485610) is 3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid is CC(CCc1ccc(C(=O)NCCC(=O)O)cc1)COc1cccc(-c2ccc(C(C)C)cc2)c1.
What is the InChIKey of 3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid?
The InChIKey is YBIKDJJPRVXANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-21(2)24-13-15-25(16-14-24)27-5-4-6-28(19-27)35-20-22(3)7-8-23-9-11-26(12-10-23)30(34)31-18-17-29(32)33/h4-6,9-16,19,21-22H,7-8,17-18,20H2,1-3H3,(H,31,34)(H,32,33).
What are the key properties of 3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid?
3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid has a molecular weight of 473.61 g/mol, XLogP of 6.33, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-methyl-4-[3-(4-propan-2-ylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67485610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).