tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate

C25H32F2N2O5 — CID 58972245

IUPACtert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](OCc1ccccc1)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32F2N2O5/c1-16(31)28-21(12-18-10-19(26)13-20(27)11-18)23(33-15-17-8-6-5-7-9-17)22(14-30)29-24(32)34-25(2,3)4/h5-11,13,21-23,30H,12,14-15H2,1-4H3,(H,28,31)(H,29,32)/t21-,22+,23-/m0/s1
InChIKeyUCUCUKDKHNLHEF-ZRBLBEILSA-N
MW478.54 g/mol
LogP3.48
Rot. Bonds10

About tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate

tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate (PubChem CID 58972245) has the molecular formula C25H32F2N2O5 and a molecular weight of 478.54 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate
PubChem CID58972245
Molecular FormulaC25H32F2N2O5
Molecular Weight478.54 g/mol
Exact Mass478.23
IUPAC Nametert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](OCc1ccccc1)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32F2N2O5/c1-16(31)28-21(12-18-10-19(26)13-20(27)11-18)23(33-15-17-8-6-5-7-9-17)22(14-30)29-24(32)34-25(2,3)4/h5-11,13,21-23,30H,12,14-15H2,1-4H3,(H,28,31)(H,29,32)/t21-,22+,23-/m0/s1
InChIKeyUCUCUKDKHNLHEF-ZRBLBEILSA-N
XLogP3.48
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619
methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
CID 102008940
tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 58604016
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59692156
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate (CID 58972245) is tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](OCc1ccccc1)[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate?
The InChIKey is UCUCUKDKHNLHEF-ZRBLBEILSA-N. The full InChI is InChI=1S/C25H32F2N2O5/c1-16(31)28-21(12-18-10-19(26)13-20(27)11-18)23(33-15-17-8-6-5-7-9-17)22(14-30)29-24(32)34-25(2,3)4/h5-11,13,21-23,30H,12,14-15H2,1-4H3,(H,28,31)(H,29,32)/t21-,22+,23-/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate?
tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate has a molecular weight of 478.54 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate is sourced from PubChem (CID 58972245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).