3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid

C13H15NO3 — CID 43092435

IUPAC3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H15NO3/c1-10(9-13(16)17)14-12(15)8-7-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,14,15)(H,16,17)/b8-7+
InChIKeyFZYAQZZXDXIMEB-BQYQJAHWSA-N
MW233.27 g/mol
LogP1.68
Rot. Bonds5

About 3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid

3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid (PubChem CID 43092435) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
PubChem CID43092435
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H15NO3/c1-10(9-13(16)17)14-12(15)8-7-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,14,15)(H,16,17)/b8-7+
InChIKeyFZYAQZZXDXIMEB-BQYQJAHWSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
N-(1-hydroxypropan-2-yl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110887309
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
(E)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylprop-2-enamide
CID 99995518
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid (CID 43092435) is 3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of 3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid?
The InChIKey is FZYAQZZXDXIMEB-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10(9-13(16)17)14-12(15)8-7-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,14,15)(H,16,17)/b8-7+.
What are the key properties of 3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid?
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43092435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).