2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid

C16H19NO3 — CID 82325981

IUPAC2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid
SMILESC=CCN(CC(C)C(=O)O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H19NO3/c1-3-11-17(12-13(2)16(19)20)15(18)10-9-14-7-5-4-6-8-14/h3-10,13H,1,11-12H2,2H3,(H,19,20)/b10-9+
InChIKeyRJMXQTSSOAHTLO-MDZDMXLPSA-N
MW273.33 g/mol
LogP2.44
Rot. Bonds7

About 2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid

2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid (PubChem CID 82325981) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid
PubChem CID82325981
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid
SMILESC=CCN(CC(C)C(=O)O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H19NO3/c1-3-11-17(12-13(2)16(19)20)15(18)10-9-14-7-5-4-6-8-14/h3-10,13H,1,11-12H2,2H3,(H,19,20)/b10-9+
InChIKeyRJMXQTSSOAHTLO-MDZDMXLPSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,N-bis(2-methylpropyl)-3-phenylprop-2-enamide
CID 732127
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456
3-(4-tert-butylphenyl)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 3616986
3-[(4-fluorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82324895
3-[3-(2-bromophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
CID 76950198
3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82325395
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 55008527
3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
CID 76950177
2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79262075
2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 55008257
3-[(3-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82325364

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid (CID 82325981) is 2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid is C=CCN(CC(C)C(=O)O)C(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid?
The InChIKey is RJMXQTSSOAHTLO-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-11-17(12-13(2)16(19)20)15(18)10-9-14-7-5-4-6-8-14/h3-10,13H,1,11-12H2,2H3,(H,19,20)/b10-9+.
What are the key properties of 2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid?
2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82325981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).