acetyl 2,4-diaminobutanoate

C6H12N2O3 — CID 123703454

IUPACacetyl 2,4-diaminobutanoate
SMILESCC(=O)OC(=O)C(N)CCN
InChIInChI=1S/C6H12N2O3/c1-4(9)11-6(10)5(8)2-3-7/h5H,2-3,7-8H2,1H3
InChIKeyHHFRVRMRAKDLTI-UHFFFAOYSA-N
MW160.17 g/mol
LogP-1.25
Rot. Bonds3

About acetyl 2,4-diaminobutanoate

acetyl 2,4-diaminobutanoate (PubChem CID 123703454) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is acetyl 2,4-diaminobutanoate.

Molecular Properties

Compound Nameacetyl 2,4-diaminobutanoate
PubChem CID123703454
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Nameacetyl 2,4-diaminobutanoate
SMILESCC(=O)OC(=O)C(N)CCN
InChIInChI=1S/C6H12N2O3/c1-4(9)11-6(10)5(8)2-3-7/h5H,2-3,7-8H2,1H3
InChIKeyHHFRVRMRAKDLTI-UHFFFAOYSA-N
XLogP-1.25
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 2,4-diaminobutanoate?
The IUPAC name of acetyl 2,4-diaminobutanoate (CID 123703454) is acetyl 2,4-diaminobutanoate.
What is the SMILES notation for acetyl 2,4-diaminobutanoate?
The canonical SMILES for acetyl 2,4-diaminobutanoate is CC(=O)OC(=O)C(N)CCN.
What is the InChIKey of acetyl 2,4-diaminobutanoate?
The InChIKey is HHFRVRMRAKDLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3/c1-4(9)11-6(10)5(8)2-3-7/h5H,2-3,7-8H2,1H3.
What are the key properties of acetyl 2,4-diaminobutanoate?
acetyl 2,4-diaminobutanoate has a molecular weight of 160.17 g/mol, XLogP of -1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,4-diaminobutanoate is sourced from PubChem (CID 123703454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).