tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate

C13H27N3O3 — CID 11097723

IUPACtert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate
SMILESCNCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC
InChIInChI=1S/C13H27N3O3/c1-13(2,3)19-12(18)16-10(11(17)15-5)8-6-7-9-14-4/h10,14H,6-9H2,1-5H3,(H,15,17)(H,16,18)/t10-/m0/s1
InChIKeyILVDIIXZXRLZGZ-JTQLQIEISA-N
MW273.38 g/mol
LogP1.02
Rot. Bonds7

About tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 11097723) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate
PubChem CID11097723
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Nametert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate
SMILESCNCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC
InChIInChI=1S/C13H27N3O3/c1-13(2,3)19-12(18)16-10(11(17)15-5)8-6-7-9-14-4/h10,14H,6-9H2,1-5H3,(H,15,17)(H,16,18)/t10-/m0/s1
InChIKeyILVDIIXZXRLZGZ-JTQLQIEISA-N
XLogP1.02
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.02
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-[(2R)-5-(chloroamino)-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 59806972
tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane
CID 145013011
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
tert-butyl N-[4-hydroxy-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 144676019
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
tert-butyl N-[(2S)-5-cyclopentyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 166553850
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
tert-butyl N-[(2S)-1-methoxy-6-(methylamino)hexan-2-yl]carbamate
CID 152912465
2-acetamido-N-methyl-6-(methylamino)hexanamide;ethane
CID 171511904
tert-butyl N-[5-(4-hydroxycyclohexyl)-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 175536770
methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 23566999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate (CID 11097723) is tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate is CNCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC.
What is the InChIKey of tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is ILVDIIXZXRLZGZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H27N3O3/c1-13(2,3)19-12(18)16-10(11(17)15-5)8-6-7-9-14-4/h10,14H,6-9H2,1-5H3,(H,15,17)(H,16,18)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 273.38 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 11097723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).