2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid

C12H13NO4 — CID 3401706

IUPAC2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
SMILESCOc1ccc(C=CC(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H13NO4/c1-17-10-5-2-9(3-6-10)4-7-11(14)13-8-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyIYPFFHQJOZXQGP-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.91
Rot. Bonds5

About 2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid

2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid (PubChem CID 3401706) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
PubChem CID3401706
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
SMILESCOc1ccc(C=CC(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H13NO4/c1-17-10-5-2-9(3-6-10)4-7-11(14)13-8-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyIYPFFHQJOZXQGP-UHFFFAOYSA-N
XLogP0.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
2-(1-methoxyethenylamino)acetic acid;3-(4-methoxyphenyl)prop-2-enoic acid
CID 67565632
sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate
CID 142735425
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
CID 43239068
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
3-methoxy-5-(4-methoxyphenyl)penta-2,4-dienoic acid
CID 71336334
2-(3-naphthalen-2-ylprop-2-enoylamino)acetic acid
CID 175036011

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid?
The IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid (CID 3401706) is 2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid?
The canonical SMILES for 2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid is COc1ccc(C=CC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid?
The InChIKey is IYPFFHQJOZXQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-17-10-5-2-9(3-6-10)4-7-11(14)13-8-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid?
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid has a molecular weight of 235.24 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid is sourced from PubChem (CID 3401706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).