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

C25H29N3O6S2 — CID 71101364

About [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-cyclopropyl-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-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 71101364) has the molecular formula C25H29N3O6S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-cyclopropyl-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-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
• PubChem CID: 71101364
• Molecular Formula: C25H29N3O6S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.15
• IUPAC Name: [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
• SMILES: COC(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)C1=NC(C2CC2)CS1
• InChI: InChI=1S/C25H29N3O6S2/c1-34-25(30)20(13-16-5-3-2-4-6-16)23(29)26-21(24-27-22(15-35-24)18-9-10-18)14-17-7-11-19(12-8-17)28-36(31,32)33/h2-8,11-12,18,20-22,28H,9-10,13-15H2,1H3,(H,26,29)(H,31,32,33)/t20-,21-,22?/m0/s1
• InChIKey: IPFWRPLOLDZJOV-LGTSYYJHSA-N
• XLogP: 2.88
• TPSA: 134.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
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-cyclopropyl-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-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 71101364) is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is COC(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)C1=NC(C2CC2)CS1.

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

The InChIKey is IPFWRPLOLDZJOV-LGTSYYJHSA-N. The full InChI is InChI=1S/C25H29N3O6S2/c1-34-25(30)20(13-16-5-3-2-4-6-16)23(29)26-21(24-27-22(15-35-24)18-9-10-18)14-17-7-11-19(12-8-17)28-36(31,32)33/h2-8,11-12,18,20-22,28H,9-10,13-15H2,1H3,(H,26,29)(H,31,32,33)/t20-,21-,22?/m0/s1.

What are the key properties of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-cyclopropyl-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-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 531.66 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-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 71101364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).