azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate

C24H30N4O6S2 — CID 69257665

About azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate

azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate (PubChem CID 69257665) has the molecular formula C24H30N4O6S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate.

Molecular Properties

• Compound Name: azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate
• PubChem CID: 69257665
• Molecular Formula: C24H30N4O6S2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.16
• IUPAC Name: azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate
• SMILES: CCc1nc([C@H](Cc2ccc(NS(=O)(=O)[O-])cc2)NC(=O)[C@H](Cc2ccccc2)C(=O)OC)cs1.[NH4+]
• InChI: InChI=1S/C24H27N3O6S2.H3N/c1-3-22-25-21(15-34-22)20(14-17-9-11-18(12-10-17)27-35(30,31)32)26-23(28)19(24(29)33-2)13-16-7-5-4-6-8-16;/h4-12,15,19-20,27H,3,13-14H2,1-2H3,(H,26,28)(H,30,31,32);1H3/t19-,20-;/m0./s1
• InChIKey: LKYRYXIZJMOSJW-FKLPMGAJSA-N
• XLogP: 3.39
• TPSA: 174.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	3.39
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 azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate?

The IUPAC name of azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate (CID 69257665) is azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate.

What is the SMILES notation for azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate?

The canonical SMILES for azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate is CCc1nc([C@H](Cc2ccc(NS(=O)(=O)[O-])cc2)NC(=O)[C@H](Cc2ccccc2)C(=O)OC)cs1.[NH4+].

What is the InChIKey of azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate?

The InChIKey is LKYRYXIZJMOSJW-FKLPMGAJSA-N. The full InChI is InChI=1S/C24H27N3O6S2.H3N/c1-3-22-25-21(15-34-22)20(14-17-9-11-18(12-10-17)27-35(30,31)32)26-23(28)19(24(29)33-2)13-16-7-5-4-6-8-16;/h4-12,15,19-20,27H,3,13-14H2,1-2H3,(H,26,28)(H,30,31,32);1H3/t19-,20-;/m0./s1.

What are the key properties of azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate?

azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate has a molecular weight of 534.66 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate is sourced from PubChem (CID 69257665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).