[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C24H29N3O6S2 — CID 71101261

About [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 71101261) has the molecular formula C24H29N3O6S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
• PubChem CID: 71101261
• Molecular Formula: C24H29N3O6S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.15
• IUPAC Name: [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
• SMILES: CCC1CSC([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)C(=O)OC)=N1
• InChI: InChI=1S/C24H29N3O6S2/c1-3-18-15-34-23(25-18)21(14-17-9-11-19(12-10-17)27-35(30,31)32)26-22(28)20(24(29)33-2)13-16-7-5-4-6-8-16/h4-12,18,20-21,27H,3,13-15H2,1-2H3,(H,26,28)(H,30,31,32)/t18?,20-,21-/m0/s1
• InChIKey: CWEQSGSXFLADJL-LLQWEQGGSA-N
• XLogP: 2.88
• TPSA: 134.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 71101261) is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

The canonical SMILES for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CCC1CSC([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)C(=O)OC)=N1.

What is the InChIKey of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

The InChIKey is CWEQSGSXFLADJL-LLQWEQGGSA-N. The full InChI is InChI=1S/C24H29N3O6S2/c1-3-18-15-34-23(25-18)21(14-17-9-11-19(12-10-17)27-35(30,31)32)26-22(28)20(24(29)33-2)13-16-7-5-4-6-8-16/h4-12,18,20-21,27H,3,13-15H2,1-2H3,(H,26,28)(H,30,31,32)/t18?,20-,21-/m0/s1.

What are the key properties of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 519.65 g/mol, XLogP of 2.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 71101261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).