4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid

C17H19NO4S — CID 3614168

IUPAC4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid
SMILESCSCCC(NC(=O)COc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C17H19NO4S/c1-23-10-9-14(17(20)21)18-16(19)11-22-15-8-4-6-12-5-2-3-7-13(12)15/h2-8,14H,9-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyJJTZUWLCNDTFTI-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.54
Rot. Bonds8

About 4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid

4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid (PubChem CID 3614168) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid
PubChem CID3614168
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid
SMILESCSCCC(NC(=O)COc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C17H19NO4S/c1-23-10-9-14(17(20)21)18-16(19)11-22-15-8-4-6-12-5-2-3-7-13(12)15/h2-8,14H,9-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyJJTZUWLCNDTFTI-UHFFFAOYSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-Ethyl-2-[(naphthalen-1-yl)oxy]propanamide
CID 17650443
N-isopropyl-2-(naphthalen-1-yloxy)acetamide
CID 3661886
Methyl 2-[(2-naphthalen-2-yloxyacetyl)amino]propanoate
CID 4600742
(S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-yloxy)-acetylamino]-pentanoylamino}-4-oxo-butyric acid
CID 9823074
(3S)-5-fluoro-3-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-4-oxopentanoic acid
CID 44346604
(R)-3-(benzylthio)-2-(2-((7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy)acetamido)propanoic acid
CID 1779374
Methyl 3-(2-(naphthalen-2-yloxy)acetamido)-4,5-dihydrothiophene-2-carboxylate
CID 4435620
(R)-3-Biphenyl-4-yl-2-[(R)-2-(2-phenoxy-acetylamino)-propionylsulfanyl]-propionic acid
CID 9912238
N-(2-Hydroxy-5-oxo-tetrahydro-furan-3-yl)-2-[2-(naphthalen-1-yloxy)-acetylamino]-butyramide
CID 44331980
(2R)-2-(4-mercapto-2-(2-(naphthalen-1-yloxy)acetamido)butanamido)-3-phenylpropanoic acid
CID 44417172
Cinaproxen
CID 3037762
(2R)-2-[2-(naphthalen-2-yloxy)acetamido]pentanedioic acid
CID 25138177

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid (CID 3614168) is 4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid is CSCCC(NC(=O)COc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid?
The InChIKey is JJTZUWLCNDTFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-23-10-9-14(17(20)21)18-16(19)11-22-15-8-4-6-12-5-2-3-7-13(12)15/h2-8,14H,9-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid?
4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoic acid is sourced from PubChem (CID 3614168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).