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

C12H23N3O4 — CID 154824359

IUPAC[[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate
SMILESCCC(C)(NC(=O)OC(C)(C)C)C(N)=NOC(C)=O
InChIInChI=1S/C12H23N3O4/c1-7-12(6,9(13)15-19-8(2)16)14-10(17)18-11(3,4)5/h7H2,1-6H3,(H2,13,15)(H,14,17)
InChIKeyVUGCSLPISHNOCT-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.52
Rot. Bonds4

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

[[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate (PubChem CID 154824359) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is [[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate.

Molecular Properties

Compound Name[[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate
PubChem CID154824359
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name[[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate
SMILESCCC(C)(NC(=O)OC(C)(C)C)C(N)=NOC(C)=O
InChIInChI=1S/C12H23N3O4/c1-7-12(6,9(13)15-19-8(2)16)14-10(17)18-11(3,4)5/h7H2,1-6H3,(H2,13,15)(H,14,17)
InChIKeyVUGCSLPISHNOCT-UHFFFAOYSA-N
XLogP1.52
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.52
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-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate with MolForge

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Related Compounds

tert-butyl N-(1-(N-hydroxycarbamimidoyl)cyclobutyl)carbamate
CID 50986462
acetic acid; tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate
CID 126812359
tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-1-methylethyl]carbamate
CID 61324195
t-Butyl (1-amino-1-imino-2-methylbutan-2-yl)carbamate
CID 63321470
t-Butyl [1-amino-1-(hydroxyimino)-2-methylbutan-2-yl]carbamate
CID 76898059
t-Butyl {1-[(acetoxy)imino]-1-amino-2-methylpropan-2-yl}carbamate
CID 154824350
t-Butyl {1-[(acetoxy)imino]-1-aminobutan-2-yl}-carbamate
CID 154824352
tert-butyl N-[1-(N'-hydroxycarbamimidoyl)cyclobutyl]carbamate
CID 52420407
(Z)-tert-Butyl 1-amino-1-(hydroxyimino)-2-methylpropan-2-ylcarbamate
CID 56828012
tert-butyl [(2Z)-2-amino-2-(hydroxyimino)-1,1-dimethylethyl]carbamate
CID 76415185
[1-(N-Hydroxy-carbamimidoyl)-cyclopropyl]-carbamic acid tert-butyl ester
CID 86657589
tert-butyl N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]carbamate
CID 87382525

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate?
The IUPAC name of [[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate (CID 154824359) is [[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate.
What is the SMILES notation for [[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate?
The canonical SMILES for [[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate is CCC(C)(NC(=O)OC(C)(C)C)C(N)=NOC(C)=O.
What is the InChIKey of [[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate?
The InChIKey is VUGCSLPISHNOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-7-12(6,9(13)15-19-8(2)16)14-10(17)18-11(3,4)5/h7H2,1-6H3,(H2,13,15)(H,14,17).
What are the key properties of [[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate?
[[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate has a molecular weight of 273.33 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butylidene]amino] acetate is sourced from PubChem (CID 154824359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).