2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate

C24H46N4O8 — CID 168851314

IUPAC2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
SMILESCN(CCNC(=O)OC(C)(C)C)CCC(=O)OCCOC(=O)CCN(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H46N4O8/c1-23(2,3)35-21(31)25-11-15-27(7)13-9-19(29)33-17-18-34-20(30)10-14-28(8)16-12-26-22(32)36-24(4,5)6/h9-18H2,1-8H3,(H,25,31)(H,26,32)
InChIKeyQXYYBUZEXWUZSY-UHFFFAOYSA-N
MW518.65 g/mol
LogP1.77
Rot. Bonds15

About 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate

2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate (PubChem CID 168851314) has the molecular formula C24H46N4O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate.

Molecular Properties

Compound Name2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
PubChem CID168851314
Molecular FormulaC24H46N4O8
Molecular Weight518.65 g/mol
Exact Mass518.33
IUPAC Name2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
SMILESCN(CCNC(=O)OC(C)(C)C)CCC(=O)OCCOC(=O)CCN(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H46N4O8/c1-23(2,3)35-21(31)25-11-15-27(7)13-9-19(29)33-17-18-34-20(30)10-14-28(8)16-12-26-22(32)36-24(4,5)6/h9-18H2,1-8H3,(H,25,31)(H,26,32)
InChIKeyQXYYBUZEXWUZSY-UHFFFAOYSA-N
XLogP1.77
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate with MolForge

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Related Compounds

2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14542366
tert-butyl N-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamate
CID 65142937
methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate
CID 166979736
tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate
CID 177165285
tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate
CID 176560922
tert-butyl N-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]ethyl]carbamate
CID 166846114
2-(hydrazinecarbonyloxy)ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 135302819
tert-butyl N-[2-[methoxy(methyl)amino]ethyl]carbamate
CID 123324286
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115
tert-butyl N-[2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethyl]carbamate
CID 71875972
tert-butyl N-[4-[[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-2,2-dimethylbutyl]carbamate
CID 139538581

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate?
The IUPAC name of 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate (CID 168851314) is 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate.
What is the SMILES notation for 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate?
The canonical SMILES for 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate is CN(CCNC(=O)OC(C)(C)C)CCC(=O)OCCOC(=O)CCN(C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate?
The InChIKey is QXYYBUZEXWUZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4O8/c1-23(2,3)35-21(31)25-11-15-27(7)13-9-19(29)33-17-18-34-20(30)10-14-28(8)16-12-26-22(32)36-24(4,5)6/h9-18H2,1-8H3,(H,25,31)(H,26,32).
What are the key properties of 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate?
2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate has a molecular weight of 518.65 g/mol, XLogP of 1.77, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate is sourced from PubChem (CID 168851314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).