3-acetamidopropanoyl 3-aminopropanoate

C8H14N2O4 — CID 90764985

IUPAC3-acetamidopropanoyl 3-aminopropanoate
SMILESCC(=O)NCCC(=O)OC(=O)CCN
InChIInChI=1S/C8H14N2O4/c1-6(11)10-5-3-8(13)14-7(12)2-4-9/h2-5,9H2,1H3,(H,10,11)
InChIKeyXRKPGFAAAHHVEV-UHFFFAOYSA-N
MW202.21 g/mol
LogP-1.07
Rot. Bonds5

About 3-acetamidopropanoyl 3-aminopropanoate

3-acetamidopropanoyl 3-aminopropanoate (PubChem CID 90764985) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-acetamidopropanoyl 3-aminopropanoate.

Molecular Properties

Compound Name3-acetamidopropanoyl 3-aminopropanoate
PubChem CID90764985
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name3-acetamidopropanoyl 3-aminopropanoate
SMILESCC(=O)NCCC(=O)OC(=O)CCN
InChIInChI=1S/C8H14N2O4/c1-6(11)10-5-3-8(13)14-7(12)2-4-9/h2-5,9H2,1H3,(H,10,11)
InChIKeyXRKPGFAAAHHVEV-UHFFFAOYSA-N
XLogP-1.07
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.07
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 3-acetamidopropanoyl 3-aminopropanoate?
The IUPAC name of 3-acetamidopropanoyl 3-aminopropanoate (CID 90764985) is 3-acetamidopropanoyl 3-aminopropanoate.
What is the SMILES notation for 3-acetamidopropanoyl 3-aminopropanoate?
The canonical SMILES for 3-acetamidopropanoyl 3-aminopropanoate is CC(=O)NCCC(=O)OC(=O)CCN.
What is the InChIKey of 3-acetamidopropanoyl 3-aminopropanoate?
The InChIKey is XRKPGFAAAHHVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-6(11)10-5-3-8(13)14-7(12)2-4-9/h2-5,9H2,1H3,(H,10,11).
What are the key properties of 3-acetamidopropanoyl 3-aminopropanoate?
3-acetamidopropanoyl 3-aminopropanoate has a molecular weight of 202.21 g/mol, XLogP of -1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropanoyl 3-aminopropanoate is sourced from PubChem (CID 90764985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).