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

C23H30F2N2O6 — CID 155189721

IUPACmethyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1c(F)ccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C23H30F2N2O6/c1-23(2,3)33-22(30)27-15(10-13-19(26)28)14-32-18-12-11-17(24)16(21(18)25)8-6-5-7-9-20(29)31-4/h11-12,15H,5,7,9-10,13-14H2,1-4H3,(H2,26,28)(H,27,30)/t15-/m0/s1
InChIKeyKUHOUKYJPUCSEJ-HNNXBMFYSA-N
MW468.50 g/mol
LogP3.20
Rot. Bonds10

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

methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate (PubChem CID 155189721) has the molecular formula C23H30F2N2O6 and a molecular weight of 468.50 g/mol. Its IUPAC name is methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate
PubChem CID155189721
Molecular FormulaC23H30F2N2O6
Molecular Weight468.50 g/mol
Exact Mass468.21
IUPAC Namemethyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1c(F)ccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C23H30F2N2O6/c1-23(2,3)33-22(30)27-15(10-13-19(26)28)14-32-18-12-11-17(24)16(21(18)25)8-6-5-7-9-20(29)31-4/h11-12,15H,5,7,9-10,13-14H2,1-4H3,(H2,26,28)(H,27,30)/t15-/m0/s1
InChIKeyKUHOUKYJPUCSEJ-HNNXBMFYSA-N
XLogP3.20
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.20
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'}

Analyze methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate
CID 155189718
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate
CID 155189175
tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate
CID 166747998
methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate
CID 166012938
methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate
CID 155706727
tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate
CID 166748072
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate
CID 155189749
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate
CID 155189035
tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate
CID 156858830
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 169119163
tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate
CID 155707526

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate?
The IUPAC name of methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate (CID 155189721) is methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate.
What is the SMILES notation for methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate?
The canonical SMILES for methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate is COC(=O)CCCC#Cc1c(F)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]-2,6-difluorophenyl]hex-5-ynoate?
The InChIKey is KUHOUKYJPUCSEJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30F2N2O6/c1-23(2,3)33-22(30)27-15(10-13-19(26)28)14-32-18-12-11-17(24)16(21(18)25)8-6-5-7-9-20(29)31-4/h11-12,15H,5,7,9-10,13-14H2,1-4H3,(H2,26,28)(H,27,30)/t15-/m0/s1.
What are the key properties of methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate?
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate has a molecular weight of 468.50 g/mol, XLogP of 3.20, 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]-2,6-difluorophenyl]hex-5-ynoate is sourced from PubChem (CID 155189721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).