2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid

C25H28N2O2S2 — CID 118201331

IUPAC2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid
SMILESC=C(C=C1C=CN(CCCSCC(N)C(=O)O)c2ccccc21)Sc1ccccc1C
InChIInChI=1S/C25H28N2O2S2/c1-18-8-3-6-11-24(18)31-19(2)16-20-12-14-27(23-10-5-4-9-21(20)23)13-7-15-30-17-22(26)25(28)29/h3-6,8-12,14,16,22H,2,7,13,15,17,26H2,1H3,(H,28,29)
InChIKeyQTWNZLOLVGWAAL-UHFFFAOYSA-N
MW452.65 g/mol
LogP5.55
Rot. Bonds10

About 2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid

2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid (PubChem CID 118201331) has the molecular formula C25H28N2O2S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid
PubChem CID118201331
Molecular FormulaC25H28N2O2S2
Molecular Weight452.65 g/mol
Exact Mass452.16
IUPAC Name2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid
SMILESC=C(C=C1C=CN(CCCSCC(N)C(=O)O)c2ccccc21)Sc1ccccc1C
InChIInChI=1S/C25H28N2O2S2/c1-18-8-3-6-11-24(18)31-19(2)16-20-12-14-27(23-10-5-4-9-21(20)23)13-7-15-30-17-22(26)25(28)29/h3-6,8-12,14,16,22H,2,7,13,15,17,26H2,1H3,(H,28,29)
InChIKeyQTWNZLOLVGWAAL-UHFFFAOYSA-N
XLogP5.55
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid (CID 118201331) is 2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid is C=C(C=C1C=CN(CCCSCC(N)C(=O)O)c2ccccc21)Sc1ccccc1C.
What is the InChIKey of 2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid?
The InChIKey is QTWNZLOLVGWAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S2/c1-18-8-3-6-11-24(18)31-19(2)16-20-12-14-27(23-10-5-4-9-21(20)23)13-7-15-30-17-22(26)25(28)29/h3-6,8-12,14,16,22H,2,7,13,15,17,26H2,1H3,(H,28,29).
What are the key properties of 2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid?
2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid has a molecular weight of 452.65 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinolin-1-yl]propylsulfanyl]propanoic acid is sourced from PubChem (CID 118201331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).