benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate

C21H29NO9 — CID 126720834

IUPACbenzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate
SMILESCC(OC(=O)CNC(=O)OC(C)(C)C)OC(=O)OCCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO9/c1-15(29-18(24)13-22-19(25)31-21(2,3)4)30-20(26)27-12-8-11-17(23)28-14-16-9-6-5-7-10-16/h5-7,9-10,15H,8,11-14H2,1-4H3,(H,22,25)
InChIKeyQYLHISNPURWHOB-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.08
Rot. Bonds10

About benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate

benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate (PubChem CID 126720834) has the molecular formula C21H29NO9 and a molecular weight of 439.46 g/mol. Its IUPAC name is benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate.

Molecular Properties

Compound Namebenzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate
PubChem CID126720834
Molecular FormulaC21H29NO9
Molecular Weight439.46 g/mol
Exact Mass439.18
IUPAC Namebenzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate
SMILESCC(OC(=O)CNC(=O)OC(C)(C)C)OC(=O)OCCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO9/c1-15(29-18(24)13-22-19(25)31-21(2,3)4)30-20(26)27-12-8-11-17(23)28-14-16-9-6-5-7-10-16/h5-7,9-10,15H,8,11-14H2,1-4H3,(H,22,25)
InChIKeyQYLHISNPURWHOB-UHFFFAOYSA-N
XLogP3.08
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate
CID 138698596
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate
CID 167709782
benzyl 4-(2-acetamidoacetyl)oxybutanoate
CID 126720868
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
CID 160546469
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate
CID 139322704
benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate
CID 11165299
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate?
The IUPAC name of benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate (CID 126720834) is benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate.
What is the SMILES notation for benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate?
The canonical SMILES for benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate is CC(OC(=O)CNC(=O)OC(C)(C)C)OC(=O)OCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate?
The InChIKey is QYLHISNPURWHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO9/c1-15(29-18(24)13-22-19(25)31-21(2,3)4)30-20(26)27-12-8-11-17(23)28-14-16-9-6-5-7-10-16/h5-7,9-10,15H,8,11-14H2,1-4H3,(H,22,25).
What are the key properties of benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate?
benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate has a molecular weight of 439.46 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate is sourced from PubChem (CID 126720834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).