4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid

C14H15NO3 — CID 2732001

IUPAC4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1cccc2c1CCCC2
InChIInChI=1S/C14H15NO3/c16-13(8-9-14(17)18)15-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9H,1-2,4,6H2,(H,15,16)(H,17,18)
InChIKeyNWIOLOZYQWUIIL-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.14
Rot. Bonds3

About 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid

4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid (PubChem CID 2732001) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid
PubChem CID2732001
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1cccc2c1CCCC2
InChIInChI=1S/C14H15NO3/c16-13(8-9-14(17)18)15-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9H,1-2,4,6H2,(H,15,16)(H,17,18)
InChIKeyNWIOLOZYQWUIIL-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid (CID 2732001) is 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid is O=C(O)C=CC(=O)Nc1cccc2c1CCCC2.
What is the InChIKey of 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid?
The InChIKey is NWIOLOZYQWUIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-13(8-9-14(17)18)15-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9H,1-2,4,6H2,(H,15,16)(H,17,18).
What are the key properties of 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid?
4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoic acid is sourced from PubChem (CID 2732001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).