2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid

C15H19NO3 — CID 61012488

IUPAC2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)/C=C/c1cccc(C)c1
InChIInChI=1S/C15H19NO3/c1-3-9-16(11-15(18)19)14(17)8-7-13-6-4-5-12(2)10-13/h4-8,10H,3,9,11H2,1-2H3,(H,18,19)/b8-7+
InChIKeyFREZZSBGFSUIEC-BQYQJAHWSA-N
MW261.32 g/mol
LogP2.33
Rot. Bonds6

About 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid

2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid (PubChem CID 61012488) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
PubChem CID61012488
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)/C=C/c1cccc(C)c1
InChIInChI=1S/C15H19NO3/c1-3-9-16(11-15(18)19)14(17)8-7-13-6-4-5-12(2)10-13/h4-8,10H,3,9,11H2,1-2H3,(H,18,19)/b8-7+
InChIKeyFREZZSBGFSUIEC-BQYQJAHWSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(E)-3-phenylprop-2-enoyl]-propylamino]acetate
CID 61008015
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012752
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012497
2-[2-(dimethylamino)ethyl-[(E)-3-phenylprop-2-enoyl]amino]acetic acid
CID 103802756
2-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61013143
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propylamino]acetic acid
CID 54898473
3-[tert-butyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 60825762
(E)-3-(3-aminophenyl)-N-(2-hydroxyethyl)-N-propylprop-2-enamide
CID 115343268
2-[(3-methylphenyl)carbamoyl-propylamino]acetic acid
CID 61008181
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[2-phenylpropyl(propyl)amino]prop-1-enyl]phenyl]prop-2-enamide
CID 89330262
2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79263563
(E)-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 6058623

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid (CID 61012488) is 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)/C=C/c1cccc(C)c1.
What is the InChIKey of 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid?
The InChIKey is FREZZSBGFSUIEC-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-9-16(11-15(18)19)14(17)8-7-13-6-4-5-12(2)10-13/h4-8,10H,3,9,11H2,1-2H3,(H,18,19)/b8-7+.
What are the key properties of 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid?
2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid has a molecular weight of 261.32 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid is sourced from PubChem (CID 61012488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).