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

C25H29N3O6S2 — CID 24815351

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

[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 24815351) 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-ethyl-5-methyl-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-5-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
• PubChem CID: 24815351
• 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-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
• SMILES: CCc1nc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)C(=O)OC)sc1C
• InChI: InChI=1S/C25H29N3O6S2/c1-4-21-16(2)35-24(27-21)22(15-18-10-12-19(13-11-18)28-36(31,32)33)26-23(29)20(25(30)34-3)14-17-8-6-5-7-9-17/h5-13,20,22,28H,4,14-15H2,1-3H3,(H,26,29)(H,31,32,33)/t20-,22-/m0/s1
• InChIKey: VJQMVUCSWHDGNI-UNMCSNQZSA-N
• XLogP: 3.66
• TPSA: 134.69 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	3.66
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-5-methyl-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-5-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 24815351) is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-methyl-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-5-methyl-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-5-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CCc1nc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)C(=O)OC)sc1C.

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

The InChIKey is VJQMVUCSWHDGNI-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H29N3O6S2/c1-4-21-16(2)35-24(27-21)22(15-18-10-12-19(13-11-18)28-36(31,32)33)26-23(29)20(25(30)34-3)14-17-8-6-5-7-9-17/h5-13,20,22,28H,4,14-15H2,1-3H3,(H,26,29)(H,31,32,33)/t20-,22-/m0/s1.

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

[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 531.66 g/mol, XLogP of 3.66, 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-5-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24815351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).