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

C28H41N3O6S — CID 67172115

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

[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(2-ethyloxolan-2-yl)methyl]carbamic acid (PubChem CID 67172115) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(2-ethyloxolan-2-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(2-ethyloxolan-2-yl)methyl]carbamic acid
• PubChem CID: 67172115
• Molecular Formula: C28H41N3O6S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.27
• IUPAC Name: [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(2-ethyloxolan-2-yl)methyl]carbamic acid
• SMILES: CCC1(CN(C(=O)O)[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)CCCO1
• InChI: InChI=1S/C28H41N3O6S/c1-4-28(15-8-16-37-28)20-31(27(33)34)25(17-22-9-6-5-7-10-22)26(32)19-30(18-21(2)3)38(35,36)24-13-11-23(29)12-14-24/h5-7,9-14,21,25-26,32H,4,8,15-20,29H2,1-3H3,(H,33,34)/t25-,26+,28?/m0/s1
• InChIKey: WPQGBGAVGSTWKY-VEPNZUSMSA-N
• XLogP: 3.83
• TPSA: 133.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(2-ethyloxolan-2-yl)methyl]carbamic acid (CID 67172115) is [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(2-ethyloxolan-2-yl)methyl]carbamic acid.

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

The canonical SMILES for [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(2-ethyloxolan-2-yl)methyl]carbamic acid is CCC1(CN(C(=O)O)[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)CCCO1.

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

The InChIKey is WPQGBGAVGSTWKY-VEPNZUSMSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-4-28(15-8-16-37-28)20-31(27(33)34)25(17-22-9-6-5-7-10-22)26(32)19-30(18-21(2)3)38(35,36)24-13-11-23(29)12-14-24/h5-7,9-14,21,25-26,32H,4,8,15-20,29H2,1-3H3,(H,33,34)/t25-,26+,28?/m0/s1.

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

[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(2-ethyloxolan-2-yl)methyl]carbamic acid has a molecular weight of 547.72 g/mol, XLogP of 3.83, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(2-ethyloxolan-2-yl)methyl]carbamic acid is sourced from PubChem (CID 67172115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).