[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C22H32N2O8 — CID 11004906

IUPAC[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OCc1ccc(COC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H32N2O8/c1-21(2,3)31-19(27)23-11-17(25)29-13-15-7-9-16(10-8-15)14-30-18(26)12-24-20(28)32-22(4,5)6/h7-10H,11-14H2,1-6H3,(H,23,27)(H,24,28)
InChIKeyFRRNJDAGRAIVSZ-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.82
Rot. Bonds8

About [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 11004906) has the molecular formula C22H32N2O8 and a molecular weight of 452.50 g/mol. Its IUPAC name is [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID11004906
Molecular FormulaC22H32N2O8
Molecular Weight452.50 g/mol
Exact Mass452.22
IUPAC Name[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OCc1ccc(COC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H32N2O8/c1-21(2,3)31-19(27)23-11-17(25)29-13-15-7-9-16(10-8-15)14-30-18(26)12-24-20(28)32-22(4,5)6/h7-10H,11-14H2,1-6H3,(H,23,27)(H,24,28)
InChIKeyFRRNJDAGRAIVSZ-UHFFFAOYSA-N
XLogP2.82
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid
CID 155064968
benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate
CID 167709782
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434
benzyl 2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 131720212

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 11004906) is [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)OCc1ccc(COC(=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is FRRNJDAGRAIVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O8/c1-21(2,3)31-19(27)23-11-17(25)29-13-15-7-9-16(10-8-15)14-30-18(26)12-24-20(28)32-22(4,5)6/h7-10H,11-14H2,1-6H3,(H,23,27)(H,24,28).
What are the key properties of [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 452.50 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 11004906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).