tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane

C14H31N3O3 — CID 145013011

IUPACtert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane
SMILESCC.CNCCCCC(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C12H25N3O3.C2H6/c1-12(2,3)18-11(17)15-9(10(13)16)7-5-6-8-14-4;1-2/h9,14H,5-8H2,1-4H3,(H2,13,16)(H,15,17);1-2H3
InChIKeyUYSMOKILQKFZTI-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.78
Rot. Bonds7

About tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane

tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane (PubChem CID 145013011) has the molecular formula C14H31N3O3 and a molecular weight of 289.42 g/mol. Its IUPAC name is tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane
PubChem CID145013011
Molecular FormulaC14H31N3O3
Molecular Weight289.42 g/mol
Exact Mass289.24
IUPAC Nametert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane
SMILESCC.CNCCCCC(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C12H25N3O3.C2H6/c1-12(2,3)18-11(17)15-9(10(13)16)7-5-6-8-14-4;1-2/h9,14H,5-8H2,1-4H3,(H2,13,16)(H,15,17);1-2H3
InChIKeyUYSMOKILQKFZTI-UHFFFAOYSA-N
XLogP1.78
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.78
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-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate
CID 11097723
tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
CID 87998149
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
tert-butyl 2,6-bis(methylamino)hexanoate
CID 59397454
tert-butyl N-[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-sulfanylidenehexan-2-yl]carbamate
CID 87186009
tert-butyl N-[(2S)-1-methoxy-6-(methylamino)hexan-2-yl]carbamate
CID 152912465
tert-butyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 59033722
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
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
methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 23566999
methyl 6-(2-aminopropanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175110455
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane (CID 145013011) is tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane is CC.CNCCCCC(NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane?
The InChIKey is UYSMOKILQKFZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3.C2H6/c1-12(2,3)18-11(17)15-9(10(13)16)7-5-6-8-14-4;1-2/h9,14H,5-8H2,1-4H3,(H2,13,16)(H,15,17);1-2H3.
What are the key properties of tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane?
tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane has a molecular weight of 289.42 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-6-(methylamino)-1-oxohexan-2-yl]carbamate;ethane is sourced from PubChem (CID 145013011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).