tert-butyl 7-amino-2-(5-aminopentyl)heptanoate

C16H34N2O2 — CID 140652279

IUPACtert-butyl 7-amino-2-(5-aminopentyl)heptanoate
SMILESCC(C)(C)OC(=O)C(CCCCCN)CCCCCN
InChIInChI=1S/C16H34N2O2/c1-16(2,3)20-15(19)14(10-6-4-8-12-17)11-7-5-9-13-18/h14H,4-13,17-18H2,1-3H3
InChIKeyMHOZWTRPSUSLRB-UHFFFAOYSA-N
MW286.46 g/mol
LogP2.98
Rot. Bonds11

About tert-butyl 7-amino-2-(5-aminopentyl)heptanoate

tert-butyl 7-amino-2-(5-aminopentyl)heptanoate (PubChem CID 140652279) has the molecular formula C16H34N2O2 and a molecular weight of 286.46 g/mol. Its IUPAC name is tert-butyl 7-amino-2-(5-aminopentyl)heptanoate.

Molecular Properties

Compound Nametert-butyl 7-amino-2-(5-aminopentyl)heptanoate
PubChem CID140652279
Molecular FormulaC16H34N2O2
Molecular Weight286.46 g/mol
Exact Mass286.26
IUPAC Nametert-butyl 7-amino-2-(5-aminopentyl)heptanoate
SMILESCC(C)(C)OC(=O)C(CCCCCN)CCCCCN
InChIInChI=1S/C16H34N2O2/c1-16(2,3)20-15(19)14(10-6-4-8-12-17)11-7-5-9-13-18/h14H,4-13,17-18H2,1-3H3
InChIKeyMHOZWTRPSUSLRB-UHFFFAOYSA-N
XLogP2.98
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-aminobutyl)-5-methylhexanoate
CID 151498461
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl 4,8-diaminooctanoate
CID 155444691
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
CID 167718807
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate
CID 173196777
tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-amino-2-(5-aminopentyl)heptanoate?
The IUPAC name of tert-butyl 7-amino-2-(5-aminopentyl)heptanoate (CID 140652279) is tert-butyl 7-amino-2-(5-aminopentyl)heptanoate.
What is the SMILES notation for tert-butyl 7-amino-2-(5-aminopentyl)heptanoate?
The canonical SMILES for tert-butyl 7-amino-2-(5-aminopentyl)heptanoate is CC(C)(C)OC(=O)C(CCCCCN)CCCCCN.
What is the InChIKey of tert-butyl 7-amino-2-(5-aminopentyl)heptanoate?
The InChIKey is MHOZWTRPSUSLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O2/c1-16(2,3)20-15(19)14(10-6-4-8-12-17)11-7-5-9-13-18/h14H,4-13,17-18H2,1-3H3.
What are the key properties of tert-butyl 7-amino-2-(5-aminopentyl)heptanoate?
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate has a molecular weight of 286.46 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-amino-2-(5-aminopentyl)heptanoate is sourced from PubChem (CID 140652279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).