[(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate

C19H31NO7S — CID 54598006

IUPAC[(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)[C@@H](CCCOS(C)(=O)=O)OCc1ccccc1
InChIInChI=1S/C19H31NO7S/c1-19(2,3)27-18(22)20-16(13-21)17(11-8-12-26-28(4,23)24)25-14-15-9-6-5-7-10-15/h5-7,9-10,16-17,21H,8,11-14H2,1-4H3,(H,20,22)/t16-,17+/m0/s1
InChIKeyFUUKGEQEBHTLED-DLBZAZTESA-N
MW417.52 g/mol
LogP2.21
Rot. Bonds11

About [(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate

[(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate (PubChem CID 54598006) has the molecular formula C19H31NO7S and a molecular weight of 417.52 g/mol. Its IUPAC name is [(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate.

Molecular Properties

Compound Name[(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate
PubChem CID54598006
Molecular FormulaC19H31NO7S
Molecular Weight417.52 g/mol
Exact Mass417.18
IUPAC Name[(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)[C@@H](CCCOS(C)(=O)=O)OCc1ccccc1
InChIInChI=1S/C19H31NO7S/c1-19(2,3)27-18(22)20-16(13-21)17(11-8-12-26-28(4,23)24)25-14-15-9-6-5-7-10-15/h5-7,9-10,16-17,21H,8,11-14H2,1-4H3,(H,20,22)/t16-,17+/m0/s1
InChIKeyFUUKGEQEBHTLED-DLBZAZTESA-N
XLogP2.21
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isopentyl(methylsulfonyl)amino]propyl]carbamate
CID 462740
(R)-(+)-3-Benzyloxy-2-(Boc-amino)-1-propanol
CID 11065873
(2R,3R)-4-(Benzyloxy)-3-(Boc-amino)-1,1,1-trifluorobutan-2-ol
CID 11035466
benzyl N-[(1R,2R)-2-hydroxycyclopentyl]carbamate
CID 10376777
benzyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate
CID 11075389
Benzyl (S)-(1,3-dihydroxy-3-methylbutan-2-yl)carbamate
CID 10706031
tert-butyl ((1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl)carbamate
CID 165746478
tert-butyl N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamate
CID 178342629
N-Boc-(S)-2-amino-3-benzyloxy-1-propanol
CID 14427183
Benzyl ((2R,3R)-1,3-dihydroxybutan-2-yl)carbamate
CID 15475703
4-Benzyloxy-2-methanesulfonyloxymethyl-pyrrolidine-1-carboxylic Acid T-butyl Ester
CID 20800663
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 25212959

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate?
The IUPAC name of [(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate (CID 54598006) is [(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate.
What is the SMILES notation for [(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate?
The canonical SMILES for [(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H](CO)[C@@H](CCCOS(C)(=O)=O)OCc1ccccc1.
What is the InChIKey of [(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate?
The InChIKey is FUUKGEQEBHTLED-DLBZAZTESA-N. The full InChI is InChI=1S/C19H31NO7S/c1-19(2,3)27-18(22)20-16(13-21)17(11-8-12-26-28(4,23)24)25-14-15-9-6-5-7-10-15/h5-7,9-10,16-17,21H,8,11-14H2,1-4H3,(H,20,22)/t16-,17+/m0/s1.
What are the key properties of [(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate?
[(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate has a molecular weight of 417.52 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate is sourced from PubChem (CID 54598006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).