2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid

C23H23NO4S — CID 23132856

IUPAC2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCSc1ccc(COc2c(C(=O)NC(C)(C)C(=O)O)ccc3ccccc23)cc1
InChIInChI=1S/C23H23NO4S/c1-23(2,22(26)27)24-21(25)19-13-10-16-6-4-5-7-18(16)20(19)28-14-15-8-11-17(29-3)12-9-15/h4-13H,14H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyQRCKZCFVLQVXJK-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.73
Rot. Bonds7

About 2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid

2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 23132856) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
PubChem CID23132856
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCSc1ccc(COc2c(C(=O)NC(C)(C)C(=O)O)ccc3ccccc23)cc1
InChIInChI=1S/C23H23NO4S/c1-23(2,22(26)27)24-21(25)19-13-10-16-6-4-5-7-18(16)20(19)28-14-15-8-11-17(29-3)12-9-15/h4-13H,14H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyQRCKZCFVLQVXJK-UHFFFAOYSA-N
XLogP4.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[[1-[(4-methylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 11675248
2-[[1-[3-(4-chlorophenyl)propoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 24769440
2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 11495437
2-[[1-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 23132855
2-methyl-2-[[1-(2-naphthalen-2-yloxyethoxy)naphthalene-2-carbonyl]amino]propanoic acid
CID 24768906
2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 23132876
2-[[1-[2-(2-methoxyphenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 24769730
2-methyl-2-[[1-[2-(2-methylphenoxy)ethoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 90763374
2-[[1-[(4-bromophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 58370287
2-[[1-[2-(3-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 24769729
2-methyl-2-[[1-[(2R)-1-phenoxypropan-2-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid
CID 24769568
2-[[1-[2-(2-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 24769727

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid (CID 23132856) is 2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid is CSc1ccc(COc2c(C(=O)NC(C)(C)C(=O)O)ccc3ccccc23)cc1.
What is the InChIKey of 2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is QRCKZCFVLQVXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-23(2,22(26)27)24-21(25)19-13-10-16-6-4-5-7-18(16)20(19)28-14-15-8-11-17(29-3)12-9-15/h4-13H,14H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 409.51 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23132856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).