[(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate

C10H19N3O4 — CID 86706670

IUPAC[(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate
SMILESCC(=O)O/N=C(/N)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O4/c1-6(8(11)13-17-7(2)14)12-9(15)16-10(3,4)5/h6H,1-5H3,(H2,11,13)(H,12,15)/t6-/m0/s1
InChIKeyIAEOQHQGBLPWNP-LURJTMIESA-N
MW245.28 g/mol
LogP0.73
Rot. Bonds3

About [(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate

[(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate (PubChem CID 86706670) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is [(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate
PubChem CID86706670
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name[(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate
SMILESCC(=O)O/N=C(/N)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O4/c1-6(8(11)13-17-7(2)14)12-9(15)16-10(3,4)5/h6H,1-5H3,(H2,11,13)(H,12,15)/t6-/m0/s1
InChIKeyIAEOQHQGBLPWNP-LURJTMIESA-N
XLogP0.73
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.73
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
tert-butyl N-[(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)methyl]carbamate
CID 139026733
tert-butyl N-(1-(N'-hydroxycarbamimidoyl)propan-2-yl)carbamate
CID 54592564
acetic acid; tert-butyl N-(1-carbamimidoylethyl)carbamate
CID 155943625
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-methylpropan-2-yl}carbamate
CID 154824350
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
tert-Butyl N-(1-carbamimidoylethyl)carbamate
CID 61428355
tert-butyl N-[(1Z)-1-amino-1-hydroxyimino-3-methoxypropan-2-yl]carbamate
CID 133629328
acetic acid, tert-butyl N-(1-carbamimidoylpropyl)carbamate
CID 170914627

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate?
The IUPAC name of [(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate (CID 86706670) is [(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate.
What is the SMILES notation for [(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate?
The canonical SMILES for [(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate is CC(=O)O/N=C(/N)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate?
The InChIKey is IAEOQHQGBLPWNP-LURJTMIESA-N. The full InChI is InChI=1S/C10H19N3O4/c1-6(8(11)13-17-7(2)14)12-9(15)16-10(3,4)5/h6H,1-5H3,(H2,11,13)(H,12,15)/t6-/m0/s1.
What are the key properties of [(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate?
[(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate has a molecular weight of 245.28 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino] acetate is sourced from PubChem (CID 86706670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).