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

C23H35ClN2O6 — CID 155189749

IUPACmethyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate
SMILESCOC(=O)CCCCCc1cc(Cl)cc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H35ClN2O6/c1-23(2,3)32-22(29)26-18(10-11-20(25)27)15-31-19-13-16(12-17(24)14-19)8-6-5-7-9-21(28)30-4/h12-14,18H,5-11,15H2,1-4H3,(H2,25,27)(H,26,29)/t18-/m0/s1
InChIKeyQHBLYMBLHRGWDK-SFHVURJKSA-N
MW470.99 g/mol
LogP4.15
Rot. Bonds13

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

methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate (PubChem CID 155189749) has the molecular formula C23H35ClN2O6 and a molecular weight of 470.99 g/mol. Its IUPAC name is methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate
PubChem CID155189749
Molecular FormulaC23H35ClN2O6
Molecular Weight470.99 g/mol
Exact Mass470.22
IUPAC Namemethyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate
SMILESCOC(=O)CCCCCc1cc(Cl)cc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H35ClN2O6/c1-23(2,3)32-22(29)26-18(10-11-20(25)27)15-31-19-13-16(12-17(24)14-19)8-6-5-7-9-21(28)30-4/h12-14,18H,5-11,15H2,1-4H3,(H2,25,27)(H,26,29)/t18-/m0/s1
InChIKeyQHBLYMBLHRGWDK-SFHVURJKSA-N
XLogP4.15
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 54.15
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]-5-chlorophenyl]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate
CID 166012938
6-[3-[(2S)-5-amino-2-formamido-5-oxopentoxy]-5-chlorophenyl]hexanamide
CID 170208907
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate
CID 155189175
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate
CID 155189721
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-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate
CID 155189718
tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate
CID 166747998
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
CID 155189176
tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate
CID 166748072
methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate
CID 155189600
methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate
CID 155707388

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate?
The IUPAC name of methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate (CID 155189749) is methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate.
What is the SMILES notation for methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate?
The canonical SMILES for methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate is COC(=O)CCCCCc1cc(Cl)cc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate?
The InChIKey is QHBLYMBLHRGWDK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H35ClN2O6/c1-23(2,3)32-22(29)26-18(10-11-20(25)27)15-31-19-13-16(12-17(24)14-19)8-6-5-7-9-21(28)30-4/h12-14,18H,5-11,15H2,1-4H3,(H2,25,27)(H,26,29)/t18-/m0/s1.
What are the key properties of methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate?
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate has a molecular weight of 470.99 g/mol, XLogP of 4.15, 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]-5-chlorophenyl]hexanoate is sourced from PubChem (CID 155189749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).