ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate

C22H41NO6 — CID 88883424

IUPACditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate
SMILESCC(C)(C)OC(=O)CCC(N)C(CCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO6/c1-20(2,3)27-17(24)12-10-15(14-19(26)29-22(7,8)9)16(23)11-13-18(25)28-21(4,5)6/h15-16H,10-14,23H2,1-9H3
InChIKeyHJULHRXKLUNIPW-UHFFFAOYSA-N
MW415.57 g/mol
LogP3.91
Rot. Bonds9

About ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate

ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate (PubChem CID 88883424) has the molecular formula C22H41NO6 and a molecular weight of 415.57 g/mol. Its IUPAC name is ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate.

Molecular Properties

Compound Nameditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate
PubChem CID88883424
Molecular FormulaC22H41NO6
Molecular Weight415.57 g/mol
Exact Mass415.29
IUPAC Nameditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate
SMILESCC(C)(C)OC(=O)CCC(N)C(CCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO6/c1-20(2,3)27-17(24)12-10-15(14-19(26)29-22(7,8)9)16(23)11-13-18(25)28-21(4,5)6/h15-16H,10-14,23H2,1-9H3
InChIKeyHJULHRXKLUNIPW-UHFFFAOYSA-N
XLogP3.91
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate with MolForge

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Related Compounds

tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 3,3-diaminopropanoate
CID 57031897
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
tert-butyl 4,5-diaminopentanoate
CID 54288904
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
tert-butyl 4-methylpentanoate
CID 14724205
ditert-butyl 2-(sulfanylmethyl)pentanedioate
CID 54099863
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 54069607
(2R)-2-amino-3-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 175588467

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate?
The IUPAC name of ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate (CID 88883424) is ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate.
What is the SMILES notation for ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate?
The canonical SMILES for ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate is CC(C)(C)OC(=O)CCC(N)C(CCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate?
The InChIKey is HJULHRXKLUNIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO6/c1-20(2,3)27-17(24)12-10-15(14-19(26)29-22(7,8)9)16(23)11-13-18(25)28-21(4,5)6/h15-16H,10-14,23H2,1-9H3.
What are the key properties of ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate?
ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate has a molecular weight of 415.57 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate is sourced from PubChem (CID 88883424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).