(E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid

C14H15NO4 — CID 91974006

IUPAC(E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H15NO4/c1-10(16)15-12(13(17)7-8-14(18)19)9-11-5-3-2-4-6-11/h2-8,12H,9H2,1H3,(H,15,16)(H,18,19)/b8-7+/t12-/m0/s1
InChIKeyZYNAHFQKYVRKBD-GUOLPTJISA-N
MW261.28 g/mol
LogP0.94
Rot. Bonds6

About (E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid

(E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid (PubChem CID 91974006) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid.

Molecular Properties

Compound Name(E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid
PubChem CID91974006
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H15NO4/c1-10(16)15-12(13(17)7-8-14(18)19)9-11-5-3-2-4-6-11/h2-8,12H,9H2,1H3,(H,15,16)(H,18,19)/b8-7+/t12-/m0/s1
InChIKeyZYNAHFQKYVRKBD-GUOLPTJISA-N
XLogP0.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
N-[(2R,3Z)-3-hydroxyimino-1-phenylbutan-2-yl]acetamide
CID 92529724
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422
fluoro 2-acetamido-3-phenylpropanoate
CID 171034994
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
(5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid
CID 101050803
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308

Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid?
The IUPAC name of (E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid (CID 91974006) is (E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid.
What is the SMILES notation for (E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid?
The canonical SMILES for (E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid is CC(=O)N[C@@H](Cc1ccccc1)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid?
The InChIKey is ZYNAHFQKYVRKBD-GUOLPTJISA-N. The full InChI is InChI=1S/C14H15NO4/c1-10(16)15-12(13(17)7-8-14(18)19)9-11-5-3-2-4-6-11/h2-8,12H,9H2,1H3,(H,15,16)(H,18,19)/b8-7+/t12-/m0/s1.
What are the key properties of (E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid?
(E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid is sourced from PubChem (CID 91974006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).