tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate

C24H29F2IN2O4 — CID 59129137

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

tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate (PubChem CID 59129137) has the molecular formula C24H29F2IN2O4 and a molecular weight of 574.41 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate
• PubChem CID: 59129137
• Molecular Formula: C24H29F2IN2O4
• Molecular Weight: 574.41 g/mol
• Exact Mass: 574.11
• IUPAC Name: tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNC1CCOc2ccc(I)cc21
• InChI: InChI=1S/C24H29F2IN2O4/c1-24(2,3)33-23(31)29-20(10-14-8-15(25)11-16(26)9-14)21(30)13-28-19-6-7-32-22-5-4-17(27)12-18(19)22/h4-5,8-9,11-12,19-21,28,30H,6-7,10,13H2,1-3H3,(H,29,31)/t19?,20?,21-/m1/s1
• InChIKey: VUVALAJRANHWTN-XVAXZDLZSA-N
• XLogP: 4.48
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.41
LogP ≤ 5	4.48
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-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate (CID 59129137) is tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNC1CCOc2ccc(I)cc21.

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

The InChIKey is VUVALAJRANHWTN-XVAXZDLZSA-N. The full InChI is InChI=1S/C24H29F2IN2O4/c1-24(2,3)33-23(31)29-20(10-14-8-15(25)11-16(26)9-14)21(30)13-28-19-6-7-32-22-5-4-17(27)12-18(19)22/h4-5,8-9,11-12,19-21,28,30H,6-7,10,13H2,1-3H3,(H,29,31)/t19?,20?,21-/m1/s1.

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

tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate has a molecular weight of 574.41 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 59129137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).