[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C21H27BrN2O5S — CID 67309517

About [(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 67309517) has the molecular formula C21H27BrN2O5S and a molecular weight of 499.43 g/mol. Its IUPAC name is [(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 67309517
• Molecular Formula: C21H27BrN2O5S
• Molecular Weight: 499.43 g/mol
• Exact Mass: 498.08
• IUPAC Name: [(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C21H27BrN2O5S/c1-15(2)13-24(30(28,29)18-10-8-17(22)9-11-18)14-20(25)19(23-21(26)27)12-16-6-4-3-5-7-16/h3-11,15,19-20,23,25H,12-14H2,1-2H3,(H,26,27)/t19-,20+/m0/s1
• InChIKey: WHDDPIMERKPBIU-VQTJNVASSA-N
• XLogP: 3.34
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.43
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 67309517) is [(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc(Br)cc1.

What is the InChIKey of [(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is WHDDPIMERKPBIU-VQTJNVASSA-N. The full InChI is InChI=1S/C21H27BrN2O5S/c1-15(2)13-24(30(28,29)18-10-8-17(22)9-11-18)14-20(25)19(23-21(26)27)12-16-6-4-3-5-7-16/h3-11,15,19-20,23,25H,12-14H2,1-2H3,(H,26,27)/t19-,20+/m0/s1.

What are the key properties of [(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 499.43 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 67309517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).