methyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate

C17H17NO4 — CID 11975020

IUPACmethyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)C(N)C(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c1-21-17(20)15(18)16(19)13-7-9-14(10-8-13)22-11-12-5-3-2-4-6-12/h2-10,15H,11,18H2,1H3
InChIKeyUASDNZWZQAVVER-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.95
Rot. Bonds6

About methyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate

methyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 11975020) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID11975020
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)C(N)C(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c1-21-17(20)15(18)16(19)13-7-9-14(10-8-13)22-11-12-5-3-2-4-6-12/h2-10,15H,11,18H2,1H3
InChIKeyUASDNZWZQAVVER-UHFFFAOYSA-N
XLogP1.95
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate (CID 11975020) is methyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)C(N)C(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is UASDNZWZQAVVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-21-17(20)15(18)16(19)13-7-9-14(10-8-13)22-11-12-5-3-2-4-6-12/h2-10,15H,11,18H2,1H3.
What are the key properties of methyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate?
methyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 299.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-oxo-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 11975020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).