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

C22H27F2IN2O3 — CID 56649552

IUPACtert-butyl N-[(2R,3S)-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+/m0/s1
InChIKeyYXANYQVMPJTGLK-RBUKOAKNSA-N
MW532.37 g/mol
LogP4.43
Rot. Bonds8

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

tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 56649552) has the molecular formula C22H27F2IN2O3 and a molecular weight of 532.37 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
PubChem CID56649552
Molecular FormulaC22H27F2IN2O3
Molecular Weight532.37 g/mol
Exact Mass532.10
IUPAC Nametert-butyl N-[(2R,3S)-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+/m0/s1
InChIKeyYXANYQVMPJTGLK-RBUKOAKNSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Di-Tert-Butyl {iminobis[(2s,3s)-3-Hydroxy-1-Phenylbutane-4,2-Diyl]}biscarbamate
CID 447617
Carbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester
CID 7016461
Aminodiol deriv. 15a
CID 455712
propan-2-yl N-[(2S,3R)-3-hydroxy-4-{[(2R,3S)-2-hydroxy-4-phenyl-3-{[(propan-2-yloxy)carbonyl]amino}butyl]amino}-1-phenylbutan-2-yl]carbamate
CID 455715
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butylsulfanyl)carbonyl]amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455717
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-[(tert-butylcarbamoyl)amino]-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455718
tert-butyl N-[(1S,2S,4S)-1-benzyl-4-(tert-butoxycarbonylamino)-2-hydroxy-5-phenyl-pentyl]carbamate
CID 454384
1,1-Dimethylethyl N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]carbamate
CID 20055630
5-tert-Butyloxycarbonylamino-2-amino-3-hydroxy-1,6-diphenylhexane, (2S,3S,5S)-
CID 11997926
2,2-dimethylpropyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(2,2-dimethylpropoxy)carbonyl]amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455716
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-(3,3-dimethylbutanamido)-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455719
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl](methyl)amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate (CID 56649552) is tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-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-[(2R,3S)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is YXANYQVMPJTGLK-RBUKOAKNSA-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+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-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-[(2R,3S)-1,1-difluoro-3-hydroxy-4-[(3-iodophenyl)methylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 56649552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).