[(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate

C19H29FN2O6S — CID 118899213

IUPAC[(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCOS(C)(=O)=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H29FN2O6S/c1-19(2,3)28-18(24)22-16(7-5-6-12-27-29(4,25)26)17(23)21-13-14-8-10-15(20)11-9-14/h8-11,16H,5-7,12-13H2,1-4H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyPTIPFVUYOSVETE-INIZCTEOSA-N
MW432.51 g/mol
LogP2.48
Rot. Bonds10

About [(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate

[(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate (PubChem CID 118899213) has the molecular formula C19H29FN2O6S and a molecular weight of 432.51 g/mol. Its IUPAC name is [(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate.

Molecular Properties

Compound Name[(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate
PubChem CID118899213
Molecular FormulaC19H29FN2O6S
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC Name[(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCOS(C)(=O)=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H29FN2O6S/c1-19(2,3)28-18(24)22-16(7-5-6-12-27-29(4,25)26)17(23)21-13-14-8-10-15(20)11-9-14/h8-11,16H,5-7,12-13H2,1-4H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyPTIPFVUYOSVETE-INIZCTEOSA-N
XLogP2.48
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate?
The IUPAC name of [(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate (CID 118899213) is [(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate.
What is the SMILES notation for [(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate?
The canonical SMILES for [(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H](CCCCOS(C)(=O)=O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate?
The InChIKey is PTIPFVUYOSVETE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29FN2O6S/c1-19(2,3)28-18(24)22-16(7-5-6-12-27-29(4,25)26)17(23)21-13-14-8-10-15(20)11-9-14/h8-11,16H,5-7,12-13H2,1-4H3,(H,21,23)(H,22,24)/t16-/m0/s1.
What are the key properties of [(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate?
[(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate has a molecular weight of 432.51 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-[(4-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl] methanesulfonate is sourced from PubChem (CID 118899213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).