ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate

C22H37F2N2O6PS — CID 87431459

IUPACditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@@H](CCCOP(=O)(OC(C)(C)C)OC(C)(C)C)COS
InChIInChI=1S/C22H37F2N2O6PS/c1-21(2,3)31-33(28,32-22(4,5)6)29-13-9-11-17(15-30-34)26(7)20(27)25-14-16-10-8-12-18(23)19(16)24/h8,10,12,17,34H,9,11,13-15H2,1-7H3,(H,25,27)/t17-/m0/s1
InChIKeyXITOPMRILRBTFX-KRWDZBQOSA-N
MW526.58 g/mol
LogP5.87
Rot. Bonds12

About ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate

ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate (PubChem CID 87431459) has the molecular formula C22H37F2N2O6PS and a molecular weight of 526.58 g/mol. Its IUPAC name is ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate.

Molecular Properties

Compound Nameditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate
PubChem CID87431459
Molecular FormulaC22H37F2N2O6PS
Molecular Weight526.58 g/mol
Exact Mass526.21
IUPAC Nameditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@@H](CCCOP(=O)(OC(C)(C)C)OC(C)(C)C)COS
InChIInChI=1S/C22H37F2N2O6PS/c1-21(2,3)31-33(28,32-22(4,5)6)29-13-9-11-17(15-30-34)26(7)20(27)25-14-16-10-8-12-18(23)19(16)24/h8,10,12,17,34H,9,11,13-15H2,1-7H3,(H,25,27)/t17-/m0/s1
InChIKeyXITOPMRILRBTFX-KRWDZBQOSA-N
XLogP5.87
TPSA86.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,4R)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622749
1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine
CID 143763723
(5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid
CID 66622381
(5S)-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyloxy]hexanoic acid
CID 66622467
[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622966
[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2,2-dimethylpentyl] dihydrogen phosphate
CID 123138922
1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea
CID 143764066
disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate
CID 66622512
3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea
CID 143763798
[(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate
CID 162585684
N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentan-2-yl]-3-(2,3-difluorophenyl)-N-methylpropanamide
CID 159319590
tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate
CID 149085090

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate?
The IUPAC name of ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate (CID 87431459) is ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate.
What is the SMILES notation for ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate?
The canonical SMILES for ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate is CN(C(=O)NCc1cccc(F)c1F)[C@@H](CCCOP(=O)(OC(C)(C)C)OC(C)(C)C)COS.
What is the InChIKey of ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate?
The InChIKey is XITOPMRILRBTFX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H37F2N2O6PS/c1-21(2,3)31-33(28,32-22(4,5)6)29-13-9-11-17(15-30-34)26(7)20(27)25-14-16-10-8-12-18(23)19(16)24/h8,10,12,17,34H,9,11,13-15H2,1-7H3,(H,25,27)/t17-/m0/s1.
What are the key properties of ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate?
ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate has a molecular weight of 526.58 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate is sourced from PubChem (CID 87431459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).