tert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate

C10H21N3O2 — CID 21076936

IUPACtert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate
SMILES[H]/N=C(\N)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C10H21N3O2/c1-6(2)7(8(11)12)13-9(14)15-10(3,4)5/h6-7H,1-5H3,(H3,11,12)(H,13,14)/t7-/m0/s1
InChIKeyUVMZGLUHVAHNHH-ZETCQYMHSA-N
MW215.30 g/mol
LogP1.47
Rot. Bonds3

About tert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate (PubChem CID 21076936) has the molecular formula C10H21N3O2 and a molecular weight of 215.30 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate
PubChem CID21076936
Molecular FormulaC10H21N3O2
Molecular Weight215.30 g/mol
Exact Mass215.16
IUPAC Nametert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate
SMILES[H]/N=C(\N)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C10H21N3O2/c1-6(2)7(8(11)12)13-9(14)15-10(3,4)5/h6-7H,1-5H3,(H3,11,12)(H,13,14)/t7-/m0/s1
InChIKeyUVMZGLUHVAHNHH-ZETCQYMHSA-N
XLogP1.47
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 22664672
tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-2-methylpropyl]carbamate
CID 54592517
tert-butyl N-(2-amino-3-methylbutyl)carbamate
CID 71437538
tert-butyl N-(1-(N'-hydroxycarbamimidoyl)propan-2-yl)carbamate
CID 54592564
tert-butyl N-(carbamimidoyl(cyclohexyl)methyl)carbamate
CID 64405992
acetic acid; tert-butyl N-(1-carbamimidoyl-2-methylpropyl)carbamate
CID 137965767
acetic acid; tert-butyl N-(1-carbamimidoylethyl)carbamate
CID 155943625
Tert-butyl n-(1-carbamimidoyl-2,2-dimethylpropyl)carbamate
CID 61429987
t-Butyl (1-amino-1-iminobutan-2-yl)-carbamate
CID 61428163
t-Butyl [1-amino-1-(hydroxyimino)-3,3-dimethylbutan-2-yl]carbamate
CID 131150544
t-Butyl {1-[(acetoxy)imino]-1-aminobutan-2-yl}-carbamate
CID 154824352
t-Butyl {1-[(acetoxy)imino]-1-amino-3,3-dimethylbutan-2-yl}carbamate
CID 154824368

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate (CID 21076936) is tert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate is [H]/N=C(\N)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate?
The InChIKey is UVMZGLUHVAHNHH-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H21N3O2/c1-6(2)7(8(11)12)13-9(14)15-10(3,4)5/h6-7H,1-5H3,(H3,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate has a molecular weight of 215.30 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 21076936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).