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

C11H21N3O4 — CID 154824352

IUPAC[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate
SMILESCCC(NC(=O)OC(C)(C)C)C(N)=NOC(C)=O
InChIInChI=1S/C11H21N3O4/c1-6-8(9(12)14-18-7(2)15)13-10(16)17-11(3,4)5/h8H,6H2,1-5H3,(H2,12,14)(H,13,16)
InChIKeyQGCALDSYDWAYNY-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.12
Rot. Bonds4

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

[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate (PubChem CID 154824352) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is [[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate.

Molecular Properties

Compound Name[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate
PubChem CID154824352
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate
SMILESCCC(NC(=O)OC(C)(C)C)C(N)=NOC(C)=O
InChIInChI=1S/C11H21N3O4/c1-6-8(9(12)14-18-7(2)15)13-10(16)17-11(3,4)5/h8H,6H2,1-5H3,(H2,12,14)(H,13,16)
InChIKeyQGCALDSYDWAYNY-UHFFFAOYSA-N
XLogP1.12
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.12
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'}

Analyze [[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate with MolForge

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Related Compounds

tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-2-methylpropyl]carbamate
CID 54592517
tert-butyl N-(1-(N'-hydroxycarbamimidoyl)propan-2-yl)carbamate
CID 54592564
acetic acid; tert-butyl N-(3-carbamimidoylpropyl)carbamate
CID 132372567
acetic acid; tert-butyl N-(1-carbamimidoyl-2-methylpropyl)carbamate
CID 137965767
acetic acid; tert-butyl N-(1-carbamimidoylethyl)carbamate
CID 155943625
acetic acid, tert-butyl N-(1-carbamimidoylpropyl)-N-methylcarbamate
CID 177801657
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-amino-2-methylbutan-2-yl}carbamate
CID 154824359
t-Butyl {1-[(acetoxy)imino]-1-amino-3,3-dimethylbutan-2-yl}carbamate
CID 154824368
tert-Butyl N-(1-carbamimidoylethyl)carbamate
CID 61428355

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate?
The IUPAC name of [[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate (CID 154824352) is [[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate.
What is the SMILES notation for [[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate?
The canonical SMILES for [[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate is CCC(NC(=O)OC(C)(C)C)C(N)=NOC(C)=O.
What is the InChIKey of [[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate?
The InChIKey is QGCALDSYDWAYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-6-8(9(12)14-18-7(2)15)13-10(16)17-11(3,4)5/h8H,6H2,1-5H3,(H2,12,14)(H,13,16).
What are the key properties of [[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate?
[[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate has a molecular weight of 259.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate is sourced from PubChem (CID 154824352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).