tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate

C25H31F2IN2O4 — CID 86601304

About tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate (PubChem CID 86601304) has the molecular formula C25H31F2IN2O4 and a molecular weight of 588.43 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate
• PubChem CID: 86601304
• Molecular Formula: C25H31F2IN2O4
• Molecular Weight: 588.43 g/mol
• Exact Mass: 588.13
• IUPAC Name: tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(C)CCOc2ccc(I)cc21
• InChI: InChI=1S/C25H31F2IN2O4/c1-24(2,3)34-23(32)30-20(11-15-9-16(26)12-17(27)10-15)21(31)14-29-25(4)7-8-33-22-6-5-18(28)13-19(22)25/h5-6,9-10,12-13,20-21,29,31H,7-8,11,14H2,1-4H3,(H,30,32)/t20-,21+,25?/m0/s1
• InChIKey: IBXBAKVPBSZRAX-SXNCYPNXSA-N
• XLogP: 4.65
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.43
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate (CID 86601304) is tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(C)CCOc2ccc(I)cc21.

What is the InChIKey of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate?

The InChIKey is IBXBAKVPBSZRAX-SXNCYPNXSA-N. The full InChI is InChI=1S/C25H31F2IN2O4/c1-24(2,3)34-23(32)30-20(11-15-9-16(26)12-17(27)10-15)21(31)14-29-25(4)7-8-33-22-6-5-18(28)13-19(22)25/h5-6,9-10,12-13,20-21,29,31H,7-8,11,14H2,1-4H3,(H,30,32)/t20-,21+,25?/m0/s1.

What are the key properties of tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate?

tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate has a molecular weight of 588.43 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 86601304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).