tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate

C11H24N2O4 — CID 165157652

IUPACtert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)C(O)O
InChIInChI=1S/C11H24N2O4/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15/h8-9,14-15H,4-7,12H2,1-3H3,(H,13,16)/t8-/m0/s1
InChIKeyXQUGOWDSGKKAAP-QMMMGPOBSA-N
MW248.32 g/mol
LogP0.32
Rot. Bonds6

About tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate

tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate (PubChem CID 165157652) has the molecular formula C11H24N2O4 and a molecular weight of 248.32 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
PubChem CID165157652
Molecular FormulaC11H24N2O4
Molecular Weight248.32 g/mol
Exact Mass248.17
IUPAC Nametert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)C(O)O
InChIInChI=1S/C11H24N2O4/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15/h8-9,14-15H,4-7,12H2,1-3H3,(H,13,16)/t8-/m0/s1
InChIKeyXQUGOWDSGKKAAP-QMMMGPOBSA-N
XLogP0.32
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
tert-butyl N-[(5R)-5-aminoheptyl]carbamate
CID 163765296
tert-butyl N-[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]carbamate
CID 92982229
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 53486162

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate (CID 165157652) is tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](N)C(O)O.
What is the InChIKey of tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate?
The InChIKey is XQUGOWDSGKKAAP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H24N2O4/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15/h8-9,14-15H,4-7,12H2,1-3H3,(H,13,16)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate?
tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate has a molecular weight of 248.32 g/mol, XLogP of 0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate is sourced from PubChem (CID 165157652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).