[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylprop-2-enyl)amino]-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid

C26H34N2O7S — CID 57363449

About [(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylprop-2-enyl)amino]-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid

[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylprop-2-enyl)amino]-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid (PubChem CID 57363449) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylprop-2-enyl)amino]-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylprop-2-enyl)amino]-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
• PubChem CID: 57363449
• Molecular Formula: C26H34N2O7S
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.21
• IUPAC Name: [(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylprop-2-enyl)amino]-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
• SMILES: C=C(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CCOC1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C26H34N2O7S/c1-19(2)16-27(36(32,33)23-11-9-22(34-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)28(26(30)31)21-13-14-35-18-21/h4-12,21,24-25,29H,1,13-18H2,2-3H3,(H,30,31)/t21-,24-,25+/m0/s1
• InChIKey: WMADYSHTDQDGKK-GVXSCFBNSA-N
• XLogP: 3.00
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylprop-2-enyl)amino]-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid (CID 57363449) is [(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylprop-2-enyl)amino]-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid.

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

The canonical SMILES for [(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylprop-2-enyl)amino]-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid is C=C(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CCOC1)S(=O)(=O)c1ccc(OC)cc1.

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

The InChIKey is WMADYSHTDQDGKK-GVXSCFBNSA-N. The full InChI is InChI=1S/C26H34N2O7S/c1-19(2)16-27(36(32,33)23-11-9-22(34-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)28(26(30)31)21-13-14-35-18-21/h4-12,21,24-25,29H,1,13-18H2,2-3H3,(H,30,31)/t21-,24-,25+/m0/s1.

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

[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylprop-2-enyl)amino]-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid has a molecular weight of 518.63 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylprop-2-enyl)amino]-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid is sourced from PubChem (CID 57363449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).