4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid

C16H23N3O6 — CID 145262328

IUPAC4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid
SMILESC=CC(=O)NCCN(CCN1COCC=CC1=O)C(=O)CCC(=O)O
InChIInChI=1S/C16H23N3O6/c1-2-13(20)17-7-8-18(15(22)5-6-16(23)24)9-10-19-12-25-11-3-4-14(19)21/h2-4H,1,5-12H2,(H,17,20)(H,23,24)
InChIKeyMYENAGFADKOFNR-UHFFFAOYSA-N
MW353.38 g/mol
LogP-0.65
Rot. Bonds10

About 4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid

4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid (PubChem CID 145262328) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid
PubChem CID145262328
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid
SMILESC=CC(=O)NCCN(CCN1COCC=CC1=O)C(=O)CCC(=O)O
InChIInChI=1S/C16H23N3O6/c1-2-13(20)17-7-8-18(15(22)5-6-16(23)24)9-10-19-12-25-11-3-4-14(19)21/h2-4H,1,5-12H2,(H,17,20)(H,23,24)
InChIKeyMYENAGFADKOFNR-UHFFFAOYSA-N
XLogP-0.65
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid?
The IUPAC name of 4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid (CID 145262328) is 4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid is C=CC(=O)NCCN(CCN1COCC=CC1=O)C(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid?
The InChIKey is MYENAGFADKOFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-2-13(20)17-7-8-18(15(22)5-6-16(23)24)9-10-19-12-25-11-3-4-14(19)21/h2-4H,1,5-12H2,(H,17,20)(H,23,24).
What are the key properties of 4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid?
4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid has a molecular weight of 353.38 g/mol, XLogP of -0.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)ethyl-[2-(prop-2-enoylamino)ethyl]amino]butanoic acid is sourced from PubChem (CID 145262328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).