3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid

C17H23NO3 — CID 61007476

IUPAC3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-4-18(12-11-17(20)21)16(19)10-7-14-5-8-15(9-6-14)13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,20,21)/b10-7+
InChIKeyJPZDKNKODCSJIY-JXMROGBWSA-N
MW289.38 g/mol
LogP3.15
Rot. Bonds7

About 3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid

3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 61007476) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID61007476
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-4-18(12-11-17(20)21)16(19)10-7-14-5-8-15(9-6-14)13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,20,21)/b10-7+
InChIKeyJPZDKNKODCSJIY-JXMROGBWSA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007114
3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 61008451
3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61007958
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 102603704
(E)-N,N-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6140170
ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate
CID 84552732
3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid
CID 119191219
3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008614
3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid
CID 110498642
2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 76865238
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid (CID 61007476) is 3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)/C=C/c1ccc(C(C)C)cc1.
What is the InChIKey of 3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is JPZDKNKODCSJIY-JXMROGBWSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-18(12-11-17(20)21)16(19)10-7-14-5-8-15(9-6-14)13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,20,21)/b10-7+.
What are the key properties of 3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid?
3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 61007476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).