2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid

C13H15NO4 — CID 43241711

IUPAC2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
SMILESCOc1ccc(C)cc1/C=C/C(=O)NCC(=O)O
InChIInChI=1S/C13H15NO4/c1-9-3-5-11(18-2)10(7-9)4-6-12(15)14-8-13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)/b6-4+
InChIKeyBUYZRERSHFDPNO-GQCTYLIASA-N
MW249.27 g/mol
LogP1.22
Rot. Bonds5

About 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid

2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 43241711) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
PubChem CID43241711
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
SMILESCOc1ccc(C)cc1/C=C/C(=O)NCC(=O)O
InChIInChI=1S/C13H15NO4/c1-9-3-5-11(18-2)10(7-9)4-6-12(15)14-8-13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)/b6-4+
InChIKeyBUYZRERSHFDPNO-GQCTYLIASA-N
XLogP1.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid with MolForge

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Related Compounds

3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43242065
2-methoxy-3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 106108090
(E)-3-(2-methoxy-5-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483464
N-(1H-imidazol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 77075442
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
2-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387522
(E)-3-(2-methoxy-5-methylphenyl)-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 9224174
N-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 77022280
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid
CID 79790035
3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81084982
(E)-N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7668851
(E)-N-cyclopropyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9210143

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid (CID 43241711) is 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid is COc1ccc(C)cc1/C=C/C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is BUYZRERSHFDPNO-GQCTYLIASA-N. The full InChI is InChI=1S/C13H15NO4/c1-9-3-5-11(18-2)10(7-9)4-6-12(15)14-8-13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)/b6-4+.
What are the key properties of 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid?
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 249.27 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 43241711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).