tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate

C16H34N2O5 — CID 91801950

IUPACtert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate
SMILESCC(O)CN(CCCCC(N)C(=O)OC(C)(C)C)CC(O)CO
InChIInChI=1S/C16H34N2O5/c1-12(20)9-18(10-13(21)11-19)8-6-5-7-14(17)15(22)23-16(2,3)4/h12-14,19-21H,5-11,17H2,1-4H3
InChIKeyLFDLPXNOHSZQET-UHFFFAOYSA-N
MW334.46 g/mol
LogP-0.14
Rot. Bonds11

About tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate

tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate (PubChem CID 91801950) has the molecular formula C16H34N2O5 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate
PubChem CID91801950
Molecular FormulaC16H34N2O5
Molecular Weight334.46 g/mol
Exact Mass334.25
IUPAC Nametert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate
SMILESCC(O)CN(CCCCC(N)C(=O)OC(C)(C)C)CC(O)CO
InChIInChI=1S/C16H34N2O5/c1-12(20)9-18(10-13(21)11-19)8-6-5-7-14(17)15(22)23-16(2,3)4/h12-14,19-21H,5-11,17H2,1-4H3
InChIKeyLFDLPXNOHSZQET-UHFFFAOYSA-N
XLogP-0.14
TPSA116.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate
CID 173097881
(2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 118606197
[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate
CID 59440024
2-[3-[(5-amino-6-ethoxy-6-oxohexyl)-(2,3-dihydroxypropyl)amino]-2-hydroxypropyl]docosanoic acid
CID 90697534
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl (2S)-2-amino-5-bromopentanoate
CID 11368747
tert-butyl 2-aminooctadecanoate
CID 85318598
[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate
CID 87469056
[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate
CID 59440032
[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate;[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate
CID 159491214
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate?
The IUPAC name of tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate (CID 91801950) is tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate.
What is the SMILES notation for tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate?
The canonical SMILES for tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate is CC(O)CN(CCCCC(N)C(=O)OC(C)(C)C)CC(O)CO.
What is the InChIKey of tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate?
The InChIKey is LFDLPXNOHSZQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O5/c1-12(20)9-18(10-13(21)11-19)8-6-5-7-14(17)15(22)23-16(2,3)4/h12-14,19-21H,5-11,17H2,1-4H3.
What are the key properties of tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate?
tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate has a molecular weight of 334.46 g/mol, XLogP of -0.14, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-6-[2,3-dihydroxypropyl(2-hydroxypropyl)amino]hexanoate is sourced from PubChem (CID 91801950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).