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

C16H21NO3 — CID 61007114

IUPAC3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCCc1ccc(/C=C/C(=O)N(CC)CCC(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-3-13-5-7-14(8-6-13)9-10-15(18)17(4-2)12-11-16(19)20/h5-10H,3-4,11-12H2,1-2H3,(H,19,20)/b10-9+
InChIKeyYDGHOVXFRJKEMZ-MDZDMXLPSA-N
MW275.35 g/mol
LogP2.59
Rot. Bonds7

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

3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 61007114) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID61007114
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCCc1ccc(/C=C/C(=O)N(CC)CCC(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-3-13-5-7-14(8-6-13)9-10-15(18)17(4-2)12-11-16(19)20/h5-10H,3-4,11-12H2,1-2H3,(H,19,20)/b10-9+
InChIKeyYDGHOVXFRJKEMZ-MDZDMXLPSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.59
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-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007476
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
2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79262075
3-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]-propylamino]propanoic acid
CID 110498642
ethyl 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-ethylamino]propanoate
CID 84552732
2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 76865238
3-[ethyl-[(4-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 106900417
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845058
3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61007765
3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 82325965

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid (CID 61007114) is 3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid is CCc1ccc(/C=C/C(=O)N(CC)CCC(=O)O)cc1.
What is the InChIKey of 3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is YDGHOVXFRJKEMZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-13-5-7-14(8-6-13)9-10-15(18)17(4-2)12-11-16(19)20/h5-10H,3-4,11-12H2,1-2H3,(H,19,20)/b10-9+.
What are the key properties of 3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid?
3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.59, 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-ethylphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 61007114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).