[4-[(2S)-2-[2-(2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid

C23H29N3O6S3 — CID 71101240

About [4-[(2S)-2-[2-(2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[2-(2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 71101240) has the molecular formula C23H29N3O6S3 and a molecular weight of 539.70 g/mol. Its IUPAC name is [4-[(2S)-2-[2-(2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-[2-(2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid
• PubChem CID: 71101240
• Molecular Formula: C23H29N3O6S3
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.12
• IUPAC Name: [4-[(2S)-2-[2-(2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid
• SMILES: COC(=O)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(C2CC=CS2)n1
• InChI: InChI=1S/C23H29N3O6S3/c1-14(2)11-17(23(28)32-3)21(27)24-18(19-13-34-22(25-19)20-5-4-10-33-20)12-15-6-8-16(9-7-15)26-35(29,30)31/h4,6-10,13-14,17-18,20,26H,5,11-12H2,1-3H3,(H,24,27)(H,29,30,31)/t17-,18-,20?/m0/s1
• InChIKey: VXKMKNFLISRHJF-IJXZTRCJSA-N
• XLogP: 4.28
• TPSA: 134.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
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-[2-(2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[(2S)-2-[2-(2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid (CID 71101240) is [4-[(2S)-2-[2-(2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid.

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

The canonical SMILES for [4-[(2S)-2-[2-(2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid is COC(=O)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(C2CC=CS2)n1.

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

The InChIKey is VXKMKNFLISRHJF-IJXZTRCJSA-N. The full InChI is InChI=1S/C23H29N3O6S3/c1-14(2)11-17(23(28)32-3)21(27)24-18(19-13-34-22(25-19)20-5-4-10-33-20)12-15-6-8-16(9-7-15)26-35(29,30)31/h4,6-10,13-14,17-18,20,26H,5,11-12H2,1-3H3,(H,24,27)(H,29,30,31)/t17-,18-,20?/m0/s1.

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

[4-[(2S)-2-[2-(2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 539.70 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[2-(2,3-dihydrothiophen-2-yl)-1,3-thiazol-4-yl]-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 71101240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).