(2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid

C13H15NO3 — CID 174415943

IUPAC(2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid
SMILES[H]/N=C(/C(=O)Cc1ccccc1)[C@H](CC)C(=O)O
InChIInChI=1S/C13H15NO3/c1-2-10(13(16)17)12(14)11(15)8-9-6-4-3-5-7-9/h3-7,10,14H,2,8H2,1H3,(H,16,17)/b14-12+/t10-/m0/s1
InChIKeyNJEMAIYTPSBADR-OKQWNRDOSA-N
MW233.27 g/mol
LogP1.93
Rot. Bonds6

About (2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid

(2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid (PubChem CID 174415943) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid
PubChem CID174415943
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid
SMILES[H]/N=C(/C(=O)Cc1ccccc1)[C@H](CC)C(=O)O
InChIInChI=1S/C13H15NO3/c1-2-10(13(16)17)12(14)11(15)8-9-6-4-3-5-7-9/h3-7,10,14H,2,8H2,1H3,(H,16,17)/b14-12+/t10-/m0/s1
InChIKeyNJEMAIYTPSBADR-OKQWNRDOSA-N
XLogP1.93
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid
CID 174621925
5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid
CID 175238294
(2R)-5-[3-[(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)methoxy]phenyl]-2-ethyl-3-imino-4-oxopentanoic acid
CID 174502452
7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde
CID 174342608
2-benzyl-3-iminobutanoic acid
CID 54098054
2-imino-3-phenylpentanoic acid
CID 174622056
3-methyl-1-phenylbutan-2-imine
CID 54004198
2-phenylethanimidate
CID 23369568
iron;tris(1-phenylbutane-2,3-dione)
CID 175715842
1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate
CID 174491900
(3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid
CID 174520946
(2S)-2-(2-phenylacetyl)oxybutanoic acid
CID 124585457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid?
The IUPAC name of (2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid (CID 174415943) is (2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid.
What is the SMILES notation for (2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid?
The canonical SMILES for (2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid is [H]/N=C(/C(=O)Cc1ccccc1)[C@H](CC)C(=O)O.
What is the InChIKey of (2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid?
The InChIKey is NJEMAIYTPSBADR-OKQWNRDOSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-10(13(16)17)12(14)11(15)8-9-6-4-3-5-7-9/h3-7,10,14H,2,8H2,1H3,(H,16,17)/b14-12+/t10-/m0/s1.
What are the key properties of (2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid?
(2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid is sourced from PubChem (CID 174415943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).