[4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C24H27N3O6S2 — CID 166716537

About [4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 166716537) has the molecular formula C24H27N3O6S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is [4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
• PubChem CID: 166716537
• Molecular Formula: C24H27N3O6S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.13
• IUPAC Name: [4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
• SMILES: CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccc(C(C)=O)c(OC)c2)n1
• InChI: InChI=1S/C24H27N3O6S2/c1-4-18-14-34-24(25-18)21(11-16-5-8-19(9-6-16)27-35(30,31)32)26-23(29)13-17-7-10-20(15(2)28)22(12-17)33-3/h5-10,12,14,21,27H,4,11,13H2,1-3H3,(H,26,29)(H,30,31,32)/t21-/m0/s1
• InChIKey: LYTPEIYOGFGLNU-NRFANRHFSA-N
• XLogP: 3.77
• TPSA: 134.69 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	517.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
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-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 166716537) is [4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

The canonical SMILES for [4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccc(C(C)=O)c(OC)c2)n1.

What is the InChIKey of [4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

The InChIKey is LYTPEIYOGFGLNU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O6S2/c1-4-18-14-34-24(25-18)21(11-16-5-8-19(9-6-16)27-35(30,31)32)26-23(29)13-17-7-10-20(15(2)28)22(12-17)33-3/h5-10,12,14,21,27H,4,11,13H2,1-3H3,(H,26,29)(H,30,31,32)/t21-/m0/s1.

What are the key properties of [4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?

[4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 517.63 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[2-(4-acetyl-3-methoxyphenyl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 166716537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).