[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]ethyl]phenyl]sulfamic acid

C27H33N3O7S2 — CID 68699544

About [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 68699544) has the molecular formula C27H33N3O7S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]ethyl]phenyl]sulfamic acid
• PubChem CID: 68699544
• Molecular Formula: C27H33N3O7S2
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.18
• IUPAC Name: [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]ethyl]phenyl]sulfamic acid
• SMILES: CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C27H33N3O7S2/c1-5-19-16-38-25(28-19)23(15-18-6-10-20(11-7-18)30-39(34,35)36)29-24(32)22(26(33)37-27(2,3)4)14-17-8-12-21(31)13-9-17/h6-13,16,22-23,30-31H,5,14-15H2,1-4H3,(H,29,32)(H,34,35,36)/t22-,23-/m0/s1
• InChIKey: UGFYMFLCYCAHRD-GOTSBHOMSA-N
• XLogP: 4.23
• TPSA: 154.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]ethyl]phenyl]sulfamic acid (CID 68699544) is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]ethyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]ethyl]phenyl]sulfamic acid?

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

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

The InChIKey is UGFYMFLCYCAHRD-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H33N3O7S2/c1-5-19-16-38-25(28-19)23(15-18-6-10-20(11-7-18)30-39(34,35)36)29-24(32)22(26(33)37-27(2,3)4)14-17-8-12-21(31)13-9-17/h6-13,16,22-23,30-31H,5,14-15H2,1-4H3,(H,29,32)(H,34,35,36)/t22-,23-/m0/s1.

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

[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 575.71 g/mol, XLogP of 4.23, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 68699544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).