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

C11H25N3O2 — CID 10704705

IUPACtert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)CN
InChIInChI=1S/C11H25N3O2/c1-11(2,3)16-10(15)14-7-5-4-6-9(13)8-12/h9H,4-8,12-13H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyQYOJETPEEKPPLJ-VIFPVBQESA-N
MW231.34 g/mol
LogP0.97
Rot. Bonds6

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

tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate (PubChem CID 10704705) has the molecular formula C11H25N3O2 and a molecular weight of 231.34 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
PubChem CID10704705
Molecular FormulaC11H25N3O2
Molecular Weight231.34 g/mol
Exact Mass231.19
IUPAC Nametert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)CN
InChIInChI=1S/C11H25N3O2/c1-11(2,3)16-10(15)14-7-5-4-6-9(13)8-12/h9H,4-8,12-13H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyQYOJETPEEKPPLJ-VIFPVBQESA-N
XLogP0.97
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.97
H-Bond Donors ≤ 53
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 N-[(5R)-5-aminoheptyl]carbamate
CID 163765296
(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 53486162
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
CID 165157652
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate (CID 10704705) is tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](N)CN.
What is the InChIKey of tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate?
The InChIKey is QYOJETPEEKPPLJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H25N3O2/c1-11(2,3)16-10(15)14-7-5-4-6-9(13)8-12/h9H,4-8,12-13H2,1-3H3,(H,14,15)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate?
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate has a molecular weight of 231.34 g/mol, XLogP of 0.97, 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-diaminohexyl]carbamate is sourced from PubChem (CID 10704705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).