2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid

C29H27NO4 — CID 58677437

IUPAC2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1cc(C)cc(COc2ccc3cc(C(=O)NC(Cc4ccccc4)C(=O)O)ccc3c2)c1
InChIInChI=1S/C29H27NO4/c1-19-12-20(2)14-22(13-19)18-34-26-11-10-23-16-25(9-8-24(23)17-26)28(31)30-27(29(32)33)15-21-6-4-3-5-7-21/h3-14,16-17,27H,15,18H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyKPQUJUKFVVBQGL-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.46
Rot. Bonds8

About 2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid

2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 58677437) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID58677437
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1cc(C)cc(COc2ccc3cc(C(=O)NC(Cc4ccccc4)C(=O)O)ccc3c2)c1
InChIInChI=1S/C29H27NO4/c1-19-12-20(2)14-22(13-19)18-34-26-11-10-23-16-25(9-8-24(23)17-26)28(31)30-27(29(32)33)15-21-6-4-3-5-7-21/h3-14,16-17,27H,15,18H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyKPQUJUKFVVBQGL-UHFFFAOYSA-N
XLogP5.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677460
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
(2R)-3-(3-methylphenyl)-2-(naphthalene-2-carbonylamino)propanoic acid
CID 46884012
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
3-(5-hydroxy-1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 58677416
2-[[3-[(3-methylphenyl)methoxy]benzoyl]amino]butanoic acid
CID 119223350
3-phenyl-2-[(3-propoxybenzoyl)amino]propanoic acid
CID 119165643
(2S)-3-(4-hydroxyphenyl)-2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]propanoic acid
CID 2577208
1-(bromomethyl)-3-methylbenzene;methyl 2-[[4-(4-hydroxyphenyl)benzoyl]amino]-3-phenylpropanoate;2-[[4-[4-[(3-methylphenyl)methoxy]phenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 159483758
N-[1-amino-3-[4-(1,1-difluoroprop-2-enyl)phenyl]-1-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-carboxamide
CID 142841286

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid (CID 58677437) is 2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid is Cc1cc(C)cc(COc2ccc3cc(C(=O)NC(Cc4ccccc4)C(=O)O)ccc3c2)c1.
What is the InChIKey of 2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is KPQUJUKFVVBQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-19-12-20(2)14-22(13-19)18-34-26-11-10-23-16-25(9-8-24(23)17-26)28(31)30-27(29(32)33)15-21-6-4-3-5-7-21/h3-14,16-17,27H,15,18H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid?
2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 453.54 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 58677437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).