(4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid

C11H19NO5 — CID 59347081

IUPAC(4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid
SMILESCCOC[C@H](CCC(=O)O)NC(=O)C(=O)CC
InChIInChI=1S/C11H19NO5/c1-3-9(13)11(16)12-8(7-17-4-2)5-6-10(14)15/h8H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t8-/m0/s1
InChIKeyKUKQZVZNRUVKQA-QMMMGPOBSA-N
MW245.27 g/mol
LogP0.35
Rot. Bonds9

About (4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid

(4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid (PubChem CID 59347081) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid
PubChem CID59347081
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid
SMILESCCOC[C@H](CCC(=O)O)NC(=O)C(=O)CC
InChIInChI=1S/C11H19NO5/c1-3-9(13)11(16)12-8(7-17-4-2)5-6-10(14)15/h8H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t8-/m0/s1
InChIKeyKUKQZVZNRUVKQA-QMMMGPOBSA-N
XLogP0.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid?
The IUPAC name of (4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid (CID 59347081) is (4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid?
The canonical SMILES for (4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid is CCOC[C@H](CCC(=O)O)NC(=O)C(=O)CC.
What is the InChIKey of (4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid?
The InChIKey is KUKQZVZNRUVKQA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO5/c1-3-9(13)11(16)12-8(7-17-4-2)5-6-10(14)15/h8H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t8-/m0/s1.
What are the key properties of (4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid?
(4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-ethoxy-4-(2-oxobutanoylamino)pentanoic acid is sourced from PubChem (CID 59347081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).