2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid

C17H26N2O5S — CID 166984403

IUPAC2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCCC1=CC(C)N(C)C(CCC(=O)O)=C1)C(=O)O
InChIInChI=1S/C17H26N2O5S/c1-11-8-13(9-14(19(11)3)4-5-16(21)22)6-7-25-10-15(17(23)24)18-12(2)20/h8-9,11,15H,4-7,10H2,1-3H3,(H,18,20)(H,21,22)(H,23,24)
InChIKeyVSVYOYAYFAXPHW-UHFFFAOYSA-N
MW370.47 g/mol
LogP1.71
Rot. Bonds10

About 2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid

2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid (PubChem CID 166984403) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid
PubChem CID166984403
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCCC1=CC(C)N(C)C(CCC(=O)O)=C1)C(=O)O
InChIInChI=1S/C17H26N2O5S/c1-11-8-13(9-14(19(11)3)4-5-16(21)22)6-7-25-10-15(17(23)24)18-12(2)20/h8-9,11,15H,4-7,10H2,1-3H3,(H,18,20)(H,21,22)(H,23,24)
InChIKeyVSVYOYAYFAXPHW-UHFFFAOYSA-N
XLogP1.71
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid (CID 166984403) is 2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid is CC(=O)NC(CSCCC1=CC(C)N(C)C(CCC(=O)O)=C1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid?
The InChIKey is VSVYOYAYFAXPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-11-8-13(9-14(19(11)3)4-5-16(21)22)6-7-25-10-15(17(23)24)18-12(2)20/h8-9,11,15H,4-7,10H2,1-3H3,(H,18,20)(H,21,22)(H,23,24).
What are the key properties of 2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid?
2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid has a molecular weight of 370.47 g/mol, XLogP of 1.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-[6-(2-carboxyethyl)-1,2-dimethyl-2H-pyridin-4-yl]ethylsulfanyl]propanoic acid is sourced from PubChem (CID 166984403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).