tert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate

C22H27F2IN2O3 — CID 56649554

IUPACtert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]([C@H](O)CNCc1cccc(I)c1)C(F)(F)c1ccccc1
InChIInChI=1S/C22H27F2IN2O3/c1-21(2,3)30-20(29)27-19(22(23,24)16-9-5-4-6-10-16)18(28)14-26-13-15-8-7-11-17(25)12-15/h4-12,18-19,26,28H,13-14H2,1-3H3,(H,27,29)/t18-,19+/m1/s1
InChIKeyYXANYQVMPJTGLK-MOPGFXCFSA-N
MW532.37 g/mol
LogP4.43
Rot. Bonds8

About tert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 56649554) has the molecular formula C22H27F2IN2O3 and a molecular weight of 532.37 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
PubChem CID56649554
Molecular FormulaC22H27F2IN2O3
Molecular Weight532.37 g/mol
Exact Mass532.10
IUPAC Nametert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]([C@H](O)CNCc1cccc(I)c1)C(F)(F)c1ccccc1
InChIInChI=1S/C22H27F2IN2O3/c1-21(2,3)30-20(29)27-19(22(23,24)16-9-5-4-6-10-16)18(28)14-26-13-15-8-7-11-17(25)12-15/h4-12,18-19,26,28H,13-14H2,1-3H3,(H,27,29)/t18-,19+/m1/s1
InChIKeyYXANYQVMPJTGLK-MOPGFXCFSA-N
XLogP4.43
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.37
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate (CID 56649554) is tert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]([C@H](O)CNCc1cccc(I)c1)C(F)(F)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is YXANYQVMPJTGLK-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H27F2IN2O3/c1-21(2,3)30-20(29)27-19(22(23,24)16-9-5-4-6-10-16)18(28)14-26-13-15-8-7-11-17(25)12-15/h4-12,18-19,26,28H,13-14H2,1-3H3,(H,27,29)/t18-,19+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 532.37 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 56649554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).