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

C24H37FN2O6 — CID 155189175

IUPACmethyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate
SMILESCOC(=O)CCCCCc1c(C)ccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C24H37FN2O6/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,6-10,12,14-15H2,1-5H3,(H2,26,28)(H,27,30)/t17-/m0/s1
InChIKeyVHABSXZDXHBZNF-KRWDZBQOSA-N
MW468.57 g/mol
LogP3.95
Rot. Bonds13

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

methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate (PubChem CID 155189175) has the molecular formula C24H37FN2O6 and a molecular weight of 468.57 g/mol. Its IUPAC name is methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate
PubChem CID155189175
Molecular FormulaC24H37FN2O6
Molecular Weight468.57 g/mol
Exact Mass468.26
IUPAC Namemethyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate
SMILESCOC(=O)CCCCCc1c(C)ccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C24H37FN2O6/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,6-10,12,14-15H2,1-5H3,(H2,26,28)(H,27,30)/t17-/m0/s1
InChIKeyVHABSXZDXHBZNF-KRWDZBQOSA-N
XLogP3.95
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate with MolForge

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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]-2,6-difluorophenyl]hex-5-ynoate
CID 155189721
6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanamide
CID 170207701
methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate
CID 166012938
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
tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate
CID 166747998
methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate
CID 155707388
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 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
CID 155189176
6-[3-(5-amino-2-formamido-5-oxopentoxy)-6-fluoro-2-methylphenyl]hexanamide
CID 155707244

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]hexanoate?
The IUPAC name of methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate (CID 155189175) is methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate.
What is the SMILES notation for methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate?
The canonical SMILES for methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate is COC(=O)CCCCCc1c(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]hexanoate?
The InChIKey is VHABSXZDXHBZNF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H37FN2O6/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,6-10,12,14-15H2,1-5H3,(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]hexanoate?
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate has a molecular weight of 468.57 g/mol, XLogP of 3.95, 13 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]hexanoate is sourced from PubChem (CID 155189175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).