[[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate

C13H25N3O4 — CID 154824368

IUPAC[[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate
SMILESCC(=O)ON=C(N)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-8(17)20-16-10(14)9(12(2,3)4)15-11(18)19-13(5,6)7/h9H,1-7H3,(H2,14,16)(H,15,18)
InChIKeyPADCYJSJCACFRX-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.76
Rot. Bonds3

About [[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate

[[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate (PubChem CID 154824368) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is [[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate.

Molecular Properties

Compound Name[[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate
PubChem CID154824368
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name[[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate
SMILESCC(=O)ON=C(N)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-8(17)20-16-10(14)9(12(2,3)4)15-11(18)19-13(5,6)7/h9H,1-7H3,(H2,14,16)(H,15,18)
InChIKeyPADCYJSJCACFRX-UHFFFAOYSA-N
XLogP1.76
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-2-methylpropyl]carbamate
CID 54592517
acetic acid; tert-butyl N-(1-carbamimidoyl-2-methylpropyl)carbamate
CID 137965767
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
acetic acid, tert-butyl N-(1-carbamimidoylpropyl)carbamate
CID 170914627
tert-butyl N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]carbamate
CID 21076936
tert-butyl N-(1-amino-1-imino-3-methylbutan-2-yl)carbamate
CID 45092215
Carbamic acid, [1-[(hydroxyamino)iminomethyl]propyl]-, 1,1-dimethylethyl ester
CID 54857220
tert-butyl N-[(1E)-1-amino-1-hydroxyimino-3-methylbutan-2-yl]carbamate
CID 58783530
tert-butyl N-[1-(N'-hydroxycarbamimidoyl)ethyl]carbamate
CID 61324783

Frequently Asked Questions

What is the IUPAC name of [[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate?
The IUPAC name of [[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate (CID 154824368) is [[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate.
What is the SMILES notation for [[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate?
The canonical SMILES for [[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate is CC(=O)ON=C(N)C(NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of [[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate?
The InChIKey is PADCYJSJCACFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-8(17)20-16-10(14)9(12(2,3)4)15-11(18)19-13(5,6)7/h9H,1-7H3,(H2,14,16)(H,15,18).
What are the key properties of [[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate?
[[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate has a molecular weight of 287.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate is sourced from PubChem (CID 154824368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).