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

C17H33N3O8 — CID 160729503

IUPAC1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one;1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one
SMILESCC(OCOC(C)C(=O)CN)C(=O)CN.CCC(=O)COCOCC(=O)CN
InChIInChI=1S/C9H18N2O4.C8H15NO4/c1-6(8(12)3-10)14-5-15-7(2)9(13)4-11;1-2-7(10)4-12-6-13-5-8(11)3-9/h6-7H,3-5,10-11H2,1-2H3;2-6,9H2,1H3
InChIKeyRUDJWPWDWMEWLL-UHFFFAOYSA-N
MW407.46 g/mol
LogP-1.71
Rot. Bonds16

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

1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one;1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one (PubChem CID 160729503) has the molecular formula C17H33N3O8 and a molecular weight of 407.46 g/mol. Its IUPAC name is 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one;1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one.

Molecular Properties

Compound Name1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one;1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one
PubChem CID160729503
Molecular FormulaC17H33N3O8
Molecular Weight407.46 g/mol
Exact Mass407.23
IUPAC Name1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one;1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one
SMILESCC(OCOC(C)C(=O)CN)C(=O)CN.CCC(=O)COCOCC(=O)CN
InChIInChI=1S/C9H18N2O4.C8H15NO4/c1-6(8(12)3-10)14-5-15-7(2)9(13)4-11;1-2-7(10)4-12-6-13-5-8(11)3-9/h6-7H,3-5,10-11H2,1-2H3;2-6,9H2,1H3
InChIKeyRUDJWPWDWMEWLL-UHFFFAOYSA-N
XLogP-1.71
TPSA183.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one?
The IUPAC name of 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one;1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one (CID 160729503) is 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one;1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one.
What is the SMILES notation for 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one;1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one?
The canonical SMILES for 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one;1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one is CC(OCOC(C)C(=O)CN)C(=O)CN.CCC(=O)COCOCC(=O)CN.
What is the InChIKey of 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one;1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one?
The InChIKey is RUDJWPWDWMEWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4.C8H15NO4/c1-6(8(12)3-10)14-5-15-7(2)9(13)4-11;1-2-7(10)4-12-6-13-5-8(11)3-9/h6-7H,3-5,10-11H2,1-2H3;2-6,9H2,1H3.
What are the key properties of 1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one;1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one?
1-amino-3-[(4-amino-3-oxobutan-2-yl)oxymethoxy]butan-2-one;1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one has a molecular weight of 407.46 g/mol, XLogP of -1.71, 16 rotatable bonds, 3 hydrogen bond donors, and 11 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;1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one is sourced from PubChem (CID 160729503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).