2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C19H24N4O6S2 — CID 137452590

About 2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 137452590) has the molecular formula C19H24N4O6S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 137452590
• Molecular Formula: C19H24N4O6S2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.11
• IUPAC Name: 2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)CC(=O)NCc1nc(-c2nc(C(=O)O)cs2)cs1
• InChI: InChI=1S/C19H24N4O6S2/c1-18(2,3)29-17(28)23-19(4,5)12(24)6-13(25)20-7-14-21-10(8-30-14)15-22-11(9-31-15)16(26)27/h8-9H,6-7H2,1-5H3,(H,20,25)(H,23,28)(H,26,27)
• InChIKey: SMNSSERYYMMJRD-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 147.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 137452590) is 2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)NC(C)(C)C(=O)CC(=O)NCc1nc(-c2nc(C(=O)O)cs2)cs1.

What is the InChIKey of 2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is SMNSSERYYMMJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6S2/c1-18(2,3)29-17(28)23-19(4,5)12(24)6-13(25)20-7-14-21-10(8-30-14)15-22-11(9-31-15)16(26)27/h8-9H,6-7H2,1-5H3,(H,20,25)(H,23,28)(H,26,27).

What are the key properties of 2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 468.56 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137452590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).