3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid

C25H33N5O6S — CID 70281120

About 3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid

3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid (PubChem CID 70281120) has the molecular formula C25H33N5O6S and a molecular weight of 531.64 g/mol. Its IUPAC name is 3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid
• PubChem CID: 70281120
• Molecular Formula: C25H33N5O6S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.22
• IUPAC Name: 3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid
• SMILES: CCOC(=O)CN1CCC(N(CCC(=O)O)c2nc(-c3ccc(C=NC(=O)OCCN)cc3)cs2)CC1
• InChI: InChI=1S/C25H33N5O6S/c1-2-35-23(33)16-29-11-7-20(8-12-29)30(13-9-22(31)32)24-28-21(17-37-24)19-5-3-18(4-6-19)15-27-25(34)36-14-10-26/h3-6,15,17,20H,2,7-14,16,26H2,1H3,(H,31,32)
• InChIKey: SCJXKCBTIVOPGM-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 147.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid?

The IUPAC name of 3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid (CID 70281120) is 3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid is CCOC(=O)CN1CCC(N(CCC(=O)O)c2nc(-c3ccc(C=NC(=O)OCCN)cc3)cs2)CC1.

What is the InChIKey of 3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid?

The InChIKey is SCJXKCBTIVOPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O6S/c1-2-35-23(33)16-29-11-7-20(8-12-29)30(13-9-22(31)32)24-28-21(17-37-24)19-5-3-18(4-6-19)15-27-25(34)36-14-10-26/h3-6,15,17,20H,2,7-14,16,26H2,1H3,(H,31,32).

What are the key properties of 3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid?

3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid has a molecular weight of 531.64 g/mol, XLogP of 2.63, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(2-aminoethoxycarbonyliminomethyl)phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 70281120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).