tert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate

C11H23N3O3 — CID 155640835

IUPACtert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate
SMILES[2H]C([2H])(CNC(=O)OC(C)(C)C)C([2H])([2H])C[C@H](N)C(N)=O
InChIInChI=1S/C11H23N3O3/c1-11(2,3)17-10(16)14-7-5-4-6-8(12)9(13)15/h8H,4-7,12H2,1-3H3,(H2,13,15)(H,14,16)/t8-/m0/s1/i4D2,5D2
InChIKeyMYJDOZLWSJZLJY-HXTKLZSNSA-N
MW249.35 g/mol
LogP0.49
Rot. Bonds6

About tert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate (PubChem CID 155640835) has the molecular formula C11H23N3O3 and a molecular weight of 249.35 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate
PubChem CID155640835
Molecular FormulaC11H23N3O3
Molecular Weight249.35 g/mol
Exact Mass249.20
IUPAC Nametert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate
SMILES[2H]C([2H])(CNC(=O)OC(C)(C)C)C([2H])([2H])C[C@H](N)C(N)=O
InChIInChI=1S/C11H23N3O3/c1-11(2,3)17-10(16)14-7-5-4-6-8(12)9(13)15/h8H,4-7,12H2,1-3H3,(H2,13,15)(H,14,16)/t8-/m0/s1/i4D2,5D2
InChIKeyMYJDOZLWSJZLJY-HXTKLZSNSA-N
XLogP0.49
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
CID 59784079
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-(2-hydrazinylethyl)carbamate;hydrochloride
CID 146082291
tert-butyl N-[(2R)-2-amino-3-oxobutyl]carbamate
CID 170234011
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
tert-butyl N-[(2S)-1-amino-5-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxopentan-2-yl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 87737239

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate (CID 155640835) is tert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate is [2H]C([2H])(CNC(=O)OC(C)(C)C)C([2H])([2H])C[C@H](N)C(N)=O.
What is the InChIKey of tert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate?
The InChIKey is MYJDOZLWSJZLJY-HXTKLZSNSA-N. The full InChI is InChI=1S/C11H23N3O3/c1-11(2,3)17-10(16)14-7-5-4-6-8(12)9(13)15/h8H,4-7,12H2,1-3H3,(H2,13,15)(H,14,16)/t8-/m0/s1/i4D2,5D2.
What are the key properties of tert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate has a molecular weight of 249.35 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate is sourced from PubChem (CID 155640835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).