3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene

C19H26N2O6 — CID 87950708

IUPAC3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
SMILESCCNC(=O)CC(C(=O)NC(C=O)CC(=O)O)C(C)C.c1cc2cc(c1)O2
InChIInChI=1S/C13H22N2O5.C6H4O/c1-4-14-11(17)6-10(8(2)3)13(20)15-9(7-16)5-12(18)19;1-2-5-4-6(3-1)7-5/h7-10H,4-6H2,1-3H3,(H,14,17)(H,15,20)(H,18,19);1-4H
InChIKeyFKYUDARAOXEHQS-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.74
Rot. Bonds9

About 3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene

3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene (PubChem CID 87950708) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene.

Molecular Properties

Compound Name3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
PubChem CID87950708
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
SMILESCCNC(=O)CC(C(=O)NC(C=O)CC(=O)O)C(C)C.c1cc2cc(c1)O2
InChIInChI=1S/C13H22N2O5.C6H4O/c1-4-14-11(17)6-10(8(2)3)13(20)15-9(7-16)5-12(18)19;1-2-5-4-6(3-1)7-5/h7-10H,4-6H2,1-3H3,(H,14,17)(H,15,20)(H,18,19);1-4H
InChIKeyFKYUDARAOXEHQS-UHFFFAOYSA-N
XLogP1.74
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The IUPAC name of 3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene (CID 87950708) is 3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene.
What is the SMILES notation for 3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The canonical SMILES for 3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene is CCNC(=O)CC(C(=O)NC(C=O)CC(=O)O)C(C)C.c1cc2cc(c1)O2.
What is the InChIKey of 3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
The InChIKey is FKYUDARAOXEHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5.C6H4O/c1-4-14-11(17)6-10(8(2)3)13(20)15-9(7-16)5-12(18)19;1-2-5-4-6(3-1)7-5/h7-10H,4-6H2,1-3H3,(H,14,17)(H,15,20)(H,18,19);1-4H.
What are the key properties of 3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene?
3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene has a molecular weight of 378.43 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene is sourced from PubChem (CID 87950708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).