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

C15H19NO4 — CID 43242065

IUPAC3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCOc1ccc(C)cc1/C=C/C(=O)NC(C)CC(=O)O
InChIInChI=1S/C15H19NO4/c1-10-4-6-13(20-3)12(8-10)5-7-14(17)16-11(2)9-15(18)19/h4-8,11H,9H2,1-3H3,(H,16,17)(H,18,19)/b7-5+
InChIKeyXOMCKEIFMWFDJB-FNORWQNLSA-N
MW277.32 g/mol
LogP2.00
Rot. Bonds6

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

3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43242065) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID43242065
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCOc1ccc(C)cc1/C=C/C(=O)NC(C)CC(=O)O
InChIInChI=1S/C15H19NO4/c1-10-4-6-13(20-3)12(8-10)5-7-14(17)16-11(2)9-15(18)19/h4-8,11H,9H2,1-3H3,(H,16,17)(H,18,19)/b7-5+
InChIKeyXOMCKEIFMWFDJB-FNORWQNLSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.00
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

2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
CID 43241711
3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81084982
2-methoxy-3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 106108090
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid
CID 79790035
(E)-N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7668851
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
(E)-N-[1-(1-adamantyl)ethyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 18227466
(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
(E)-N-cyclopropyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9210143
3-(2,5-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 732638
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930560

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid (CID 43242065) is 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid is COc1ccc(C)cc1/C=C/C(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is XOMCKEIFMWFDJB-FNORWQNLSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-4-6-13(20-3)12(8-10)5-7-14(17)16-11(2)9-15(18)19/h4-8,11H,9H2,1-3H3,(H,16,17)(H,18,19)/b7-5+.
What are the key properties of 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid?
3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43242065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).