[(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'}

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

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

Launch Full Analysis

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).