4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid

C11H19NO5 — CID 54916299

IUPAC4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid
SMILESCCOC(=O)CN(C(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C11H19NO5/c1-4-17-11(16)7-12(8(2)3)9(13)5-6-10(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyWANGCMPRRKOLCA-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.65
Rot. Bonds7

About 4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid

4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid (PubChem CID 54916299) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid
PubChem CID54916299
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid
SMILESCCOC(=O)CN(C(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C11H19NO5/c1-4-17-11(16)7-12(8(2)3)9(13)5-6-10(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyWANGCMPRRKOLCA-UHFFFAOYSA-N
XLogP0.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid (CID 54916299) is 4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid is CCOC(=O)CN(C(=O)CCC(=O)O)C(C)C.
What is the InChIKey of 4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid?
The InChIKey is WANGCMPRRKOLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-17-11(16)7-12(8(2)3)9(13)5-6-10(14)15/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid?
4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54916299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).