3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid

C16H17NO3S — CID 43170984

IUPAC3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid
SMILESCC(C)SCC(=O)Nc1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C16H17NO3S/c1-10(2)21-9-15(18)17-14-8-12-6-4-3-5-11(12)7-13(14)16(19)20/h3-8,10H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGAHBZEOIKOYRFF-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.62
Rot. Bonds5

About 3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid

3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid (PubChem CID 43170984) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid
PubChem CID43170984
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid
SMILESCC(C)SCC(=O)Nc1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C16H17NO3S/c1-10(2)21-9-15(18)17-14-8-12-6-4-3-5-11(12)7-13(14)16(19)20/h3-8,10H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGAHBZEOIKOYRFF-UHFFFAOYSA-N
XLogP3.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-acetamidoacetyl)amino]naphthalene-2-carboxylic acid
CID 24702381
3-(methylcarbamoylamino)naphthalene-2-carboxylic acid
CID 61189207
4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
CID 17341374
3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid
CID 43171851
2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
CID 17341369
3-[[2-[4-(4-butylphenyl)phenyl]acetyl]amino]naphthalene-2-carboxylic acid
CID 146620058
3-(pentan-2-ylamino)naphthalene-2-carboxylic acid
CID 107886429
3-[3-(4-phenylphenyl)propanoylamino]naphthalene-2-carboxylic acid
CID 146620003
3-hydrazinylnaphthalene-2-carboxylic acid
CID 4738853
3-[(4-methylbenzoyl)amino]naphthalene-2-carboxylic acid
CID 16773490
3-[(1,3-dimethylpyrazole-4-carbonyl)amino]naphthalene-2-carboxylic acid
CID 75513355
3-[[methyl(propyl)carbamoyl]amino]naphthalene-2-carboxylic acid
CID 61195692

Frequently Asked Questions

What is the IUPAC name of 3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid?
The IUPAC name of 3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid (CID 43170984) is 3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid?
The canonical SMILES for 3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid is CC(C)SCC(=O)Nc1cc2ccccc2cc1C(=O)O.
What is the InChIKey of 3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid?
The InChIKey is GAHBZEOIKOYRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10(2)21-9-15(18)17-14-8-12-6-4-3-5-11(12)7-13(14)16(19)20/h3-8,10H,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid?
3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 43170984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).