3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid

C13H15NO4 — CID 2097972

IUPAC3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-18-11-5-2-10(3-6-11)4-7-12(15)14-9-8-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-4+
InChIKeyCRPNSNIDMGEYJV-QPJJXVBHSA-N
MW249.27 g/mol
LogP1.30
Rot. Bonds6

About 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid

3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 2097972) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID2097972
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-18-11-5-2-10(3-6-11)4-7-12(15)14-9-8-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-4+
InChIKeyCRPNSNIDMGEYJV-QPJJXVBHSA-N
XLogP1.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.30
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

4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
(2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7827963
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
N-cyclohexyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 8713321
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(2-methylphenyl)propanamide
CID 8713953

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 2097972) is 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid is COc1ccc(/C=C/C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is CRPNSNIDMGEYJV-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-11-5-2-10(3-6-11)4-7-12(15)14-9-8-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-4+.
What are the key properties of 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 2097972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).