5-O-tert-butyl 1-O-methyl 2-amino-4-phenylpent-2-enedioate

C16H21NO4 — CID 70260971

IUPAC5-O-tert-butyl 1-O-methyl 2-amino-4-phenylpent-2-enedioate
SMILESCOC(=O)C(N)=CC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-14(18)12(10-13(17)15(19)20-4)11-8-6-5-7-9-11/h5-10,12H,17H2,1-4H3
InChIKeyJNDVCDBKUDRLEK-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.13
Rot. Bonds4

About 5-O-tert-butyl 1-O-methyl 2-amino-4-phenylpent-2-enedioate

5-O-tert-butyl 1-O-methyl 2-amino-4-phenylpent-2-enedioate (PubChem CID 70260971) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl 2-amino-4-phenylpent-2-enedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl 2-amino-4-phenylpent-2-enedioate
PubChem CID70260971
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-O-tert-butyl 1-O-methyl 2-amino-4-phenylpent-2-enedioate
SMILESCOC(=O)C(N)=CC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-14(18)12(10-13(17)15(19)20-4)11-8-6-5-7-9-11/h5-10,12H,17H2,1-4H3
InChIKeyJNDVCDBKUDRLEK-UHFFFAOYSA-N
XLogP2.13
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.13
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-methyl 2-amino-4-phenylpent-2-enedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl 2-amino-4-phenylpent-2-enedioate (CID 70260971) is 5-O-tert-butyl 1-O-methyl 2-amino-4-phenylpent-2-enedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl 2-amino-4-phenylpent-2-enedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl 2-amino-4-phenylpent-2-enedioate is COC(=O)C(N)=CC(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl 2-amino-4-phenylpent-2-enedioate?
The InChIKey is JNDVCDBKUDRLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-14(18)12(10-13(17)15(19)20-4)11-8-6-5-7-9-11/h5-10,12H,17H2,1-4H3.
What are the key properties of 5-O-tert-butyl 1-O-methyl 2-amino-4-phenylpent-2-enedioate?
5-O-tert-butyl 1-O-methyl 2-amino-4-phenylpent-2-enedioate has a molecular weight of 291.35 g/mol, XLogP of 2.13, 4 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-methyl 2-amino-4-phenylpent-2-enedioate is sourced from PubChem (CID 70260971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).