(5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid

C14H15NO5 — CID 101050803

IUPAC(5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C14H15NO5/c1-9(16)15-11(7-10-5-3-2-4-6-10)12(17)8-13(18)14(19)20/h2-6,11H,7-8H2,1H3,(H,15,16)(H,19,20)/t11-/m0/s1
InChIKeyTYMOOHOQQPAWKN-NSHDSACASA-N
MW277.28 g/mol
LogP0.35
Rot. Bonds7

About (5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid

(5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid (PubChem CID 101050803) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid.

Molecular Properties

Compound Name(5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid
PubChem CID101050803
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C14H15NO5/c1-9(16)15-11(7-10-5-3-2-4-6-10)12(17)8-13(18)14(19)20/h2-6,11H,7-8H2,1H3,(H,15,16)(H,19,20)/t11-/m0/s1
InChIKeyTYMOOHOQQPAWKN-NSHDSACASA-N
XLogP0.35
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
4-acetamido-2-methylidene-3-oxo-5-phenylpentanoic acid
CID 22281163
(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
(3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid
CID 70092692
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
(E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid
CID 91974006
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 (5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid?
The IUPAC name of (5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid (CID 101050803) is (5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid.
What is the SMILES notation for (5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid?
The canonical SMILES for (5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid is CC(=O)N[C@@H](Cc1ccccc1)C(=O)CC(=O)C(=O)O.
What is the InChIKey of (5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid?
The InChIKey is TYMOOHOQQPAWKN-NSHDSACASA-N. The full InChI is InChI=1S/C14H15NO5/c1-9(16)15-11(7-10-5-3-2-4-6-10)12(17)8-13(18)14(19)20/h2-6,11H,7-8H2,1H3,(H,15,16)(H,19,20)/t11-/m0/s1.
What are the key properties of (5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid?
(5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid is sourced from PubChem (CID 101050803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).