methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate

C15H25NO8 — CID 139322704

IUPACmethyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate
SMILESCOC(=O)CCCOC(=O)C(C)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO8/c1-10(13(19)22-8-6-7-11(17)21-5)23-12(18)9-16-14(20)24-15(2,3)4/h10H,6-9H2,1-5H3,(H,16,20)
InChIKeyWADXEKUDTFXPMA-UHFFFAOYSA-N
MW347.36 g/mol
LogP0.94
Rot. Bonds8

About methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate

methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate (PubChem CID 139322704) has the molecular formula C15H25NO8 and a molecular weight of 347.36 g/mol. Its IUPAC name is methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate
PubChem CID139322704
Molecular FormulaC15H25NO8
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Namemethyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate
SMILESCOC(=O)CCCOC(=O)C(C)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO8/c1-10(13(19)22-8-6-7-11(17)21-5)23-12(18)9-16-14(20)24-15(2,3)4/h10H,6-9H2,1-5H3,(H,16,20)
InChIKeyWADXEKUDTFXPMA-UHFFFAOYSA-N
XLogP0.94
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid
CID 126736358
benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate
CID 126720834
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 89398553
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495
hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54136324
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160654260
6-methylheptan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 170788050
[4-[tert-butyl(dimethyl)silyl]-3-oxobutan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 24776861
methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate
CID 11025778
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate?
The IUPAC name of methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate (CID 139322704) is methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate.
What is the SMILES notation for methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate?
The canonical SMILES for methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate is COC(=O)CCCOC(=O)C(C)OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate?
The InChIKey is WADXEKUDTFXPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO8/c1-10(13(19)22-8-6-7-11(17)21-5)23-12(18)9-16-14(20)24-15(2,3)4/h10H,6-9H2,1-5H3,(H,16,20).
What are the key properties of methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate?
methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate has a molecular weight of 347.36 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate is sourced from PubChem (CID 139322704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).