methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate

C16H21NO5 — CID 4877144

IUPACmethyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate
SMILESCCOc1ccc(C(=O)CCC(=O)NC(C)C(=O)OC)cc1
InChIInChI=1S/C16H21NO5/c1-4-22-13-7-5-12(6-8-13)14(18)9-10-15(19)17-11(2)16(20)21-3/h5-8,11H,4,9-10H2,1-3H3,(H,17,19)
InChIKeyAKVWJWCKIFKHNU-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.73
Rot. Bonds8

About methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate

methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate (PubChem CID 4877144) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate
PubChem CID4877144
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate
SMILESCCOc1ccc(C(=O)CCC(=O)NC(C)C(=O)OC)cc1
InChIInChI=1S/C16H21NO5/c1-4-22-13-7-5-12(6-8-13)14(18)9-10-15(19)17-11(2)16(20)21-3/h5-8,11H,4,9-10H2,1-3H3,(H,17,19)
InChIKeyAKVWJWCKIFKHNU-UHFFFAOYSA-N
XLogP1.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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O-benzyl-N-(carboxycarbonyl)-D-tyrosine
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate?
The IUPAC name of methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate (CID 4877144) is methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate?
The canonical SMILES for methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate is CCOc1ccc(C(=O)CCC(=O)NC(C)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate?
The InChIKey is AKVWJWCKIFKHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-22-13-7-5-12(6-8-13)14(18)9-10-15(19)17-11(2)16(20)21-3/h5-8,11H,4,9-10H2,1-3H3,(H,17,19).
What are the key properties of methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate?
methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate has a molecular weight of 307.35 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 4877144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).