5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate

C19H25NO5 — CID 46845578

IUPAC5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate
SMILESC=C(C[C@H](NC(=O)c1ccccc1)C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H25NO5/c1-6-24-17(22)13(2)12-15(18(23)25-19(3,4)5)20-16(21)14-10-8-7-9-11-14/h7-11,15H,2,6,12H2,1,3-5H3,(H,20,21)/t15-/m0/s1
InChIKeyZTXVWUZCVHAHDE-HNNXBMFYSA-N
MW347.41 g/mol
LogP2.64
Rot. Bonds7

About 5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate

5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate (PubChem CID 46845578) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate
PubChem CID46845578
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate
SMILESC=C(C[C@H](NC(=O)c1ccccc1)C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H25NO5/c1-6-24-17(22)13(2)12-15(18(23)25-19(3,4)5)20-16(21)14-10-8-7-9-11-14/h7-11,15H,2,6,12H2,1,3-5H3,(H,20,21)/t15-/m0/s1
InChIKeyZTXVWUZCVHAHDE-HNNXBMFYSA-N
XLogP2.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
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 5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate (CID 46845578) is 5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate is C=C(C[C@H](NC(=O)c1ccccc1)C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of 5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate?
The InChIKey is ZTXVWUZCVHAHDE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-6-24-17(22)13(2)12-15(18(23)25-19(3,4)5)20-16(21)14-10-8-7-9-11-14/h7-11,15H,2,6,12H2,1,3-5H3,(H,20,21)/t15-/m0/s1.
What are the key properties of 5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate?
5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate has a molecular weight of 347.41 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate is sourced from PubChem (CID 46845578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).