3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid

C15H17NO5 — CID 56833478

IUPAC3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid
SMILESCC(=O)O[C@H](/C=C/c1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C15H17NO5/c1-11(17)21-13(15(20)16-10-9-14(18)19)8-7-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,16,20)(H,18,19)/b8-7+/t13-/m1/s1
InChIKeyNEKIMNUEGJPOGQ-SBDDDAINSA-N
MW291.30 g/mol
LogP1.22
Rot. Bonds7

About 3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid

3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid (PubChem CID 56833478) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid
PubChem CID56833478
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid
SMILESCC(=O)O[C@H](/C=C/c1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C15H17NO5/c1-11(17)21-13(15(20)16-10-9-14(18)19)8-7-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,16,20)(H,18,19)/b8-7+/t13-/m1/s1
InChIKeyNEKIMNUEGJPOGQ-SBDDDAINSA-N
XLogP1.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(propylamino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2413673
(E) Ethyl [2-(4-oxo-6-phenylhex)-5-enamido]acetate (3c)
CID 129012653
N,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]acetamide;oxalic acid
CID 70682055
3-[[(2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid
CID 162958470
[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate
CID 122381773
3-[(4-Hydroxy-3,3-dimethyl-2-phenylmethoxybutanoyl)amino]propanoic acid
CID 134836975
(E)-2-ethoxy-N-hexyl-4-phenylbut-3-enamide
CID 134918040
(E)-N-hexyl-2-methoxy-4-phenylbut-3-enamide
CID 134918054
[(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate
CID 135002885
[(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate
CID 135003514
[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] 2,2-dimethylpropanoate
CID 135026909
[(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate
CID 135043656

Frequently Asked Questions

What is the IUPAC name of 3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid (CID 56833478) is 3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid is CC(=O)O[C@H](/C=C/c1ccccc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid?
The InChIKey is NEKIMNUEGJPOGQ-SBDDDAINSA-N. The full InChI is InChI=1S/C15H17NO5/c1-11(17)21-13(15(20)16-10-9-14(18)19)8-7-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,16,20)(H,18,19)/b8-7+/t13-/m1/s1.
What are the key properties of 3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid?
3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid has a molecular weight of 291.30 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E,2R)-2-acetyloxy-4-phenylbut-3-enoyl]amino]propanoic acid is sourced from PubChem (CID 56833478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).