2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid

C10H18N2O3 — CID 106188876

IUPAC2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid
SMILESCC(=O)NC(CNCC=C(C)C)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-7(2)4-5-11-6-9(10(14)15)12-8(3)13/h4,9,11H,5-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyOJSAXZUMEGGZFP-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.13
Rot. Bonds6

About 2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid

2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid (PubChem CID 106188876) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid
PubChem CID106188876
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid
SMILESCC(=O)NC(CNCC=C(C)C)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-7(2)4-5-11-6-9(10(14)15)12-8(3)13/h4,9,11H,5-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyOJSAXZUMEGGZFP-UHFFFAOYSA-N
XLogP0.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid?
The IUPAC name of 2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid (CID 106188876) is 2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid is CC(=O)NC(CNCC=C(C)C)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid?
The InChIKey is OJSAXZUMEGGZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-7(2)4-5-11-6-9(10(14)15)12-8(3)13/h4,9,11H,5-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid?
2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-methylbut-2-enylamino)propanoic acid is sourced from PubChem (CID 106188876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).