methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate

C22H34N2O6 — CID 166012938

IUPACmethyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate
SMILESCOC(=O)CCCCc1cccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H34N2O6/c1-22(2,3)30-21(27)24-17(12-13-19(23)25)15-29-18-10-7-9-16(14-18)8-5-6-11-20(26)28-4/h7,9-10,14,17H,5-6,8,11-13,15H2,1-4H3,(H2,23,25)(H,24,27)/t17-/m0/s1
InChIKeyNFUYULJFMNWNBQ-KRWDZBQOSA-N
MW422.52 g/mol
LogP3.11
Rot. Bonds12

About methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate

methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate (PubChem CID 166012938) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate
PubChem CID166012938
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Namemethyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate
SMILESCOC(=O)CCCCc1cccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H34N2O6/c1-22(2,3)30-21(27)24-17(12-13-19(23)25)15-29-18-10-7-9-16(14-18)8-5-6-11-20(26)28-4/h7,9-10,14,17H,5-6,8,11-13,15H2,1-4H3,(H2,23,25)(H,24,27)/t17-/m0/s1
InChIKeyNFUYULJFMNWNBQ-KRWDZBQOSA-N
XLogP3.11
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate with MolForge

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Related Compounds

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-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate
CID 156858830
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-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate
CID 166748072
5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid
CID 155189661
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-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate
CID 155189721
methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate
CID 155707388
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate
CID 155189718
4-amino-5-[3-(4-amino-4-oxobutyl)phenoxy]pentanamide
CID 155707554
tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate
CID 166747998

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate?
The IUPAC name of methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate (CID 166012938) is methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate.
What is the SMILES notation for methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate?
The canonical SMILES for methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate is COC(=O)CCCCc1cccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate?
The InChIKey is NFUYULJFMNWNBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-22(2,3)30-21(27)24-17(12-13-19(23)25)15-29-18-10-7-9-16(14-18)8-5-6-11-20(26)28-4/h7,9-10,14,17H,5-6,8,11-13,15H2,1-4H3,(H2,23,25)(H,24,27)/t17-/m0/s1.
What are the key properties of methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate?
methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate has a molecular weight of 422.52 g/mol, XLogP of 3.11, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate is sourced from PubChem (CID 166012938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).