methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate

C24H33FN2O6 — CID 155189718

IUPACmethyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1c(C)ccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C24H33FN2O6/c1-16-11-13-19(22(25)18(16)9-7-6-8-10-21(29)31-5)32-15-17(12-14-20(26)28)27-23(30)33-24(2,3)4/h11,13,17H,6,8,10,12,14-15H2,1-5H3,(H2,26,28)(H,27,30)/t17-/m0/s1
InChIKeyHWVGTASTTCTGOP-KRWDZBQOSA-N
MW464.53 g/mol
LogP3.37
Rot. Bonds10

About methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate

methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate (PubChem CID 155189718) has the molecular formula C24H33FN2O6 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate
PubChem CID155189718
Molecular FormulaC24H33FN2O6
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Namemethyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1c(C)ccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C24H33FN2O6/c1-16-11-13-19(22(25)18(16)9-7-6-8-10-21(29)31-5)32-15-17(12-14-20(26)28)27-23(30)33-24(2,3)4/h11,13,17H,6,8,10,12,14-15H2,1-5H3,(H2,26,28)(H,27,30)/t17-/m0/s1
InChIKeyHWVGTASTTCTGOP-KRWDZBQOSA-N
XLogP3.37
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate?
The IUPAC name of methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate (CID 155189718) is methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate.
What is the SMILES notation for methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate?
The canonical SMILES for methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate is COC(=O)CCCC#Cc1c(C)ccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1F.
What is the InChIKey of methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate?
The InChIKey is HWVGTASTTCTGOP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H33FN2O6/c1-16-11-13-19(22(25)18(16)9-7-6-8-10-21(29)31-5)32-15-17(12-14-20(26)28)27-23(30)33-24(2,3)4/h11,13,17H,6,8,10,12,14-15H2,1-5H3,(H2,26,28)(H,27,30)/t17-/m0/s1.
What are the key properties of methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate?
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate has a molecular weight of 464.53 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate is sourced from PubChem (CID 155189718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).