3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid

C22H33N5O4S — CID 144819974

About 3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid

3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid (PubChem CID 144819974) has the molecular formula C22H33N5O4S and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
• PubChem CID: 144819974
• Molecular Formula: C22H33N5O4S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.23
• IUPAC Name: 3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
• SMILES: C=C(N)NCCCCC(=O)Nc1ccc(CC(NC(=O)C2NCSC2(C)C)C(=O)O)cc1
• InChI: InChI=1S/C22H33N5O4S/c1-14(23)24-11-5-4-6-18(28)26-16-9-7-15(8-10-16)12-17(21(30)31)27-20(29)19-22(2,3)32-13-25-19/h7-10,17,19,24-25H,1,4-6,11-13,23H2,2-3H3,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: SDDUZVZZUNALSC-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 145.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid (CID 144819974) is 3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid is C=C(N)NCCCCC(=O)Nc1ccc(CC(NC(=O)C2NCSC2(C)C)C(=O)O)cc1.

What is the InChIKey of 3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid?

The InChIKey is SDDUZVZZUNALSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4S/c1-14(23)24-11-5-4-6-18(28)26-16-9-7-15(8-10-16)12-17(21(30)31)27-20(29)19-22(2,3)32-13-25-19/h7-10,17,19,24-25H,1,4-6,11-13,23H2,2-3H3,(H,26,28)(H,27,29)(H,30,31).

What are the key properties of 3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid?

3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid has a molecular weight of 463.60 g/mol, XLogP of 1.37, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 144819974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).