methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate

C14H17NO5 — CID 591170

IUPACmethyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)c(C=O)c1)NC(C)=O
InChIInChI=1S/C14H17NO5/c1-9(17)15-12(14(18)20-3)7-10-4-5-13(19-2)11(6-10)8-16/h4-6,8,12H,7H2,1-3H3,(H,15,17)
InChIKeyKTGKHRAOWSRYBW-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.73
Rot. Bonds6

About methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate

methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate (PubChem CID 591170) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate
PubChem CID591170
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OC)c(C=O)c1)NC(C)=O
InChIInChI=1S/C14H17NO5/c1-9(17)15-12(14(18)20-3)7-10-4-5-13(19-2)11(6-10)8-16/h4-6,8,12H,7H2,1-3H3,(H,15,17)
InChIKeyKTGKHRAOWSRYBW-UHFFFAOYSA-N
XLogP0.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
CID 14334484
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl 2-acetamido-3-(3-aminophenyl)propanoate
CID 10827767
methyl 2-acetamido-3-(8,9-dimethoxy-6-oxobenzo[c]chromen-2-yl)propanoate
CID 11133103
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 68616290
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 164901677

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate (CID 591170) is methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate is COC(=O)C(Cc1ccc(OC)c(C=O)c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate?
The InChIKey is KTGKHRAOWSRYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(17)15-12(14(18)20-3)7-10-4-5-13(19-2)11(6-10)8-16/h4-6,8,12H,7H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate?
methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate has a molecular weight of 279.29 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate is sourced from PubChem (CID 591170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).