3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid

C17H25NO4S — CID 119196463

IUPAC3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)CCSCC(=O)Nc1cc(C(=O)O)ccc1OC(C)C
InChIInChI=1S/C17H25NO4S/c1-11(2)7-8-23-10-16(19)18-14-9-13(17(20)21)5-6-15(14)22-12(3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyQZBLLGVJDMZZPA-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.89
Rot. Bonds9

About 3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid

3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid (PubChem CID 119196463) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
PubChem CID119196463
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)CCSCC(=O)Nc1cc(C(=O)O)ccc1OC(C)C
InChIInChI=1S/C17H25NO4S/c1-11(2)7-8-23-10-16(19)18-14-9-13(17(20)21)5-6-15(14)22-12(3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyQZBLLGVJDMZZPA-UHFFFAOYSA-N
XLogP3.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196415
3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196561
3-[[2-(2,6-dimethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686173
3-[[2-(4-methylphenoxy)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196498
3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686170
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196374
3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196580
3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196386
3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196260
3-[4-(3-acetylphenoxy)butanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196492
3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196515
3-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196288

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid (CID 119196463) is 3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid is CC(C)CCSCC(=O)Nc1cc(C(=O)O)ccc1OC(C)C.
What is the InChIKey of 3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
The InChIKey is QZBLLGVJDMZZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-11(2)7-8-23-10-16(19)18-14-9-13(17(20)21)5-6-15(14)22-12(3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid?
3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid has a molecular weight of 339.46 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylbutylsulfanyl)acetyl]amino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).