[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid

C24H28N4O6S2 — CID 24857293

About [4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid (PubChem CID 24857293) has the molecular formula C24H28N4O6S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is [4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid
• PubChem CID: 24857293
• Molecular Formula: C24H28N4O6S2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.15
• IUPAC Name: [4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid
• SMILES: CCc1nc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)NC(Cc2ccccc2)C(=O)OC)cs1
• InChI: InChI=1S/C24H28N4O6S2/c1-3-22-25-21(15-35-22)19(13-17-9-11-18(12-10-17)28-36(31,32)33)26-24(30)27-20(23(29)34-2)14-16-7-5-4-6-8-16/h4-12,15,19-20,28H,3,13-14H2,1-2H3,(H2,26,27,30)(H,31,32,33)/t19-,20?/m0/s1
• InChIKey: MWQRKVACJBQQFD-XJDOXCRVSA-N
• XLogP: 3.29
• TPSA: 146.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid (CID 24857293) is [4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid?

The canonical SMILES for [4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid is CCc1nc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)NC(Cc2ccccc2)C(=O)OC)cs1.

What is the InChIKey of [4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid?

The InChIKey is MWQRKVACJBQQFD-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H28N4O6S2/c1-3-22-25-21(15-35-22)19(13-17-9-11-18(12-10-17)28-36(31,32)33)26-24(30)27-20(23(29)34-2)14-16-7-5-4-6-8-16/h4-12,15,19-20,28H,3,13-14H2,1-2H3,(H2,26,27,30)(H,31,32,33)/t19-,20?/m0/s1.

What are the key properties of [4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid?

[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid has a molecular weight of 532.64 g/mol, XLogP of 3.29, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24857293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).