2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C21H38N2O8 — CID 174174091

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(COC(=O)CCCNC(=O)OC(C)(C)C)OC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H38N2O8/c1-15(29-17(25)11-9-13-23-19(27)31-21(5,6)7)14-28-16(24)10-8-12-22-18(26)30-20(2,3)4/h15H,8-14H2,1-7H3,(H,22,26)(H,23,27)
InChIKeyRPRZCPULISZQSW-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.07
Rot. Bonds11

About 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 174174091) has the molecular formula C21H38N2O8 and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID174174091
Molecular FormulaC21H38N2O8
Molecular Weight446.54 g/mol
Exact Mass446.26
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(COC(=O)CCCNC(=O)OC(C)(C)C)OC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H38N2O8/c1-15(29-17(25)11-9-13-23-19(27)31-21(5,6)7)14-28-16(24)10-8-12-22-18(26)30-20(2,3)4/h15H,8-14H2,1-7H3,(H,22,26)(H,23,27)
InChIKeyRPRZCPULISZQSW-UHFFFAOYSA-N
XLogP3.07
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.07
H-Bond Donors ≤ 52
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'}

Analyze 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
iodomethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18629472
propan-2-yl 4-(methoxycarbonylamino)butanoate
CID 14940599
[(2R)-3-[bis[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propoxy]phosphoryloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 177306746
tert-butyl N-[4-(butan-2-ylamino)-4-oxobutyl]carbamate
CID 24688510
1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 157064123
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 174174091) is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(COC(=O)CCCNC(=O)OC(C)(C)C)OC(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is RPRZCPULISZQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O8/c1-15(29-17(25)11-9-13-23-19(27)31-21(5,6)7)14-28-16(24)10-8-12-22-18(26)30-20(2,3)4/h15H,8-14H2,1-7H3,(H,22,26)(H,23,27).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 446.54 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 174174091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).