1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one

C9H18N2O4 — CID 149337337

IUPAC1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one
SMILESCC(OCOC(C)C(=O)CN)C(=O)CN
InChIInChI=1S/C9H18N2O4/c1-6(8(12)3-10)14-5-15-7(2)9(13)4-11/h6-7H,3-5,10-11H2,1-2H3
InChIKeyYDMQZGDUHAEGNR-UHFFFAOYSA-N
MW218.25 g/mol
LogP-1.19
Rot. Bonds8

About 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one

1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one (PubChem CID 149337337) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one.

Molecular Properties

Compound Name1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one
PubChem CID149337337
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one
SMILESCC(OCOC(C)C(=O)CN)C(=O)CN
InChIInChI=1S/C9H18N2O4/c1-6(8(12)3-10)14-5-15-7(2)9(13)4-11/h6-7H,3-5,10-11H2,1-2H3
InChIKeyYDMQZGDUHAEGNR-UHFFFAOYSA-N
XLogP-1.19
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one?
The IUPAC name of 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one (CID 149337337) is 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one.
What is the SMILES notation for 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one?
The canonical SMILES for 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one is CC(OCOC(C)C(=O)CN)C(=O)CN.
What is the InChIKey of 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one?
The InChIKey is YDMQZGDUHAEGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-6(8(12)3-10)14-5-15-7(2)9(13)4-11/h6-7H,3-5,10-11H2,1-2H3.
What are the key properties of 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one?
1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one has a molecular weight of 218.25 g/mol, XLogP of -1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one is sourced from PubChem (CID 149337337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).