3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate

C22H44N2O4 — CID 175617289

IUPAC3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate
SMILESCCC(C)CCOC(=O)CCCCCCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H44N2O4/c1-6-19(2)14-18-27-20(25)13-10-8-7-9-11-15-23-16-12-17-24-21(26)28-22(3,4)5/h19,23H,6-18H2,1-5H3,(H,24,26)
InChIKeyFOGKAKBXOACCPP-UHFFFAOYSA-N
MW400.60 g/mol
LogP4.81
Rot. Bonds16

About 3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate

3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate (PubChem CID 175617289) has the molecular formula C22H44N2O4 and a molecular weight of 400.60 g/mol. Its IUPAC name is 3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate.

Molecular Properties

Compound Name3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate
PubChem CID175617289
Molecular FormulaC22H44N2O4
Molecular Weight400.60 g/mol
Exact Mass400.33
IUPAC Name3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate
SMILESCCC(C)CCOC(=O)CCCCCCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H44N2O4/c1-6-19(2)14-18-27-20(25)13-10-8-7-9-11-15-23-16-12-17-24-21(26)28-22(3,4)5/h19,23H,6-18H2,1-5H3,(H,24,26)
InChIKeyFOGKAKBXOACCPP-UHFFFAOYSA-N
XLogP4.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate with MolForge

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Related Compounds

iodomethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18629472
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
3-methylpentyl dodecanoate
CID 102295141
bis(3-methylpentyl) pentanedioate
CID 91706840
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
CID 176916997
tert-butyl N-[(5R)-5-aminoheptyl]carbamate
CID 163765296
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
CID 175487122

Frequently Asked Questions

What is the IUPAC name of 3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate?
The IUPAC name of 3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate (CID 175617289) is 3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate.
What is the SMILES notation for 3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate?
The canonical SMILES for 3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate is CCC(C)CCOC(=O)CCCCCCCNCCCNC(=O)OC(C)(C)C.
What is the InChIKey of 3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate?
The InChIKey is FOGKAKBXOACCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O4/c1-6-19(2)14-18-27-20(25)13-10-8-7-9-11-15-23-16-12-17-24-21(26)28-22(3,4)5/h19,23H,6-18H2,1-5H3,(H,24,26).
What are the key properties of 3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate?
3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate has a molecular weight of 400.60 g/mol, XLogP of 4.81, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentyl 8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]octanoate is sourced from PubChem (CID 175617289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).