tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C23H25F4NO6 — CID 87266911

IUPACtert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC(C)(C)OC(=O)CC(CC(O)Oc1c(F)c(F)cc(F)c1F)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H25F4NO6/c1-23(2,3)34-18(30)10-14(28-22(31)32-12-13-7-5-4-6-8-13)9-17(29)33-21-19(26)15(24)11-16(25)20(21)27/h4-8,11,14,17,29H,9-10,12H2,1-3H3,(H,28,31)
InChIKeyQGKQMPSJSNVRFN-UHFFFAOYSA-N
MW487.45 g/mol
LogP4.36
Rot. Bonds9

About tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 87266911) has the molecular formula C23H25F4NO6 and a molecular weight of 487.45 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID87266911
Molecular FormulaC23H25F4NO6
Molecular Weight487.45 g/mol
Exact Mass487.16
IUPAC Nametert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC(C)(C)OC(=O)CC(CC(O)Oc1c(F)c(F)cc(F)c1F)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H25F4NO6/c1-23(2,3)34-18(30)10-14(28-22(31)32-12-13-7-5-4-6-8-13)9-17(29)33-21-19(26)15(24)11-16(25)20(21)27/h4-8,11,14,17,29H,9-10,12H2,1-3H3,(H,28,31)
InChIKeyQGKQMPSJSNVRFN-UHFFFAOYSA-N
XLogP4.36
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate 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

tert-butyl (3S,5R)-5-methyl-3-(phenylmethoxycarbonylamino)nonanoate
CID 141082792
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(phenylmethoxycarbonylamino)propyl]-triphenylphosphanium
CID 57337382
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 51354787
tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate
CID 57029548
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
tert-butyl 4-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]amino]ethoxy]-3-(phenylmethoxycarbonylamino)butanoate
CID 118448334
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
benzyl (3S)-4-(2-hydroxypropylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66969578

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 87266911) is tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.
What is the SMILES notation for tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(C)(C)OC(=O)CC(CC(O)Oc1c(F)c(F)cc(F)c1F)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is QGKQMPSJSNVRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4NO6/c1-23(2,3)34-18(30)10-14(28-22(31)32-12-13-7-5-4-6-8-13)9-17(29)33-21-19(26)15(24)11-16(25)20(21)27/h4-8,11,14,17,29H,9-10,12H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 487.45 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 87266911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).