2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid

C13H13NO5 — CID 169479829

IUPAC2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid
SMILESCOC(=O)C=Cc1ccccc1C(=O)NCC(=O)O
InChIInChI=1S/C13H13NO5/c1-19-12(17)7-6-9-4-2-3-5-10(9)13(18)14-8-11(15)16/h2-7H,8H2,1H3,(H,14,18)(H,15,16)
InChIKeyWGBOYNZUGZUGCP-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.69
Rot. Bonds5

About 2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid

2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid (PubChem CID 169479829) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid
PubChem CID169479829
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid
SMILESCOC(=O)C=Cc1ccccc1C(=O)NCC(=O)O
InChIInChI=1S/C13H13NO5/c1-19-12(17)7-6-9-4-2-3-5-10(9)13(18)14-8-11(15)16/h2-7H,8H2,1H3,(H,14,18)(H,15,16)
InChIKeyWGBOYNZUGZUGCP-UHFFFAOYSA-N
XLogP0.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-carbamothioylphenyl)prop-2-enoate
CID 169478978
2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid
CID 170500261
CID 71497959
CID 71497959
3-(3-methoxy-3-oxoprop-1-enyl)-2-methylbenzoic acid
CID 169479186
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479163
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid
CID 170495183
ethyl 3-[2-(phenylmethoxycarbamoyl)phenyl]prop-2-enoate
CID 87710214
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid (CID 169479829) is 2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid is COC(=O)C=Cc1ccccc1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid?
The InChIKey is WGBOYNZUGZUGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-19-12(17)7-6-9-4-2-3-5-10(9)13(18)14-8-11(15)16/h2-7H,8H2,1H3,(H,14,18)(H,15,16).
What are the key properties of 2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid?
2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid has a molecular weight of 263.25 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 169479829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).