5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid

C15H18N2O4 — CID 175238294

IUPAC5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid
SMILES[H]/N=C(/C(=O)C(CN)C(=O)c1ccccc1)C(CC)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-2-10(15(20)21)12(17)14(19)11(8-16)13(18)9-6-4-3-5-7-9/h3-7,10-11,17H,2,8,16H2,1H3,(H,20,21)/b17-12+
InChIKeyFBVSNZLYCQPIHI-SFQUDFHCSA-N
MW290.32 g/mol
LogP1.14
Rot. Bonds8

About 5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid

5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid (PubChem CID 175238294) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid.

Molecular Properties

Compound Name5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid
PubChem CID175238294
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid
SMILES[H]/N=C(/C(=O)C(CN)C(=O)c1ccccc1)C(CC)C(=O)O
InChIInChI=1S/C15H18N2O4/c1-2-10(15(20)21)12(17)14(19)11(8-16)13(18)9-6-4-3-5-7-9/h3-7,10-11,17H,2,8,16H2,1H3,(H,20,21)/b17-12+
InChIKeyFBVSNZLYCQPIHI-SFQUDFHCSA-N
XLogP1.14
TPSA121.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
(2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid
CID 174415943
(2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid
CID 174621925
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
sodium 2-benzoylbutanoate
CID 67926417
aluminum tris(2-benzoylbutanoate)
CID 157191981
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 141155148
2-imino-3-phenylpentanoic acid
CID 174622056
2,3-diamino-1-phenylpropan-1-one
CID 4990100
2-(pyridine-4-carbonyl)butanoic acid
CID 53419303
2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione
CID 86121634

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid?
The IUPAC name of 5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid (CID 175238294) is 5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid.
What is the SMILES notation for 5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid?
The canonical SMILES for 5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid is [H]/N=C(/C(=O)C(CN)C(=O)c1ccccc1)C(CC)C(=O)O.
What is the InChIKey of 5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid?
The InChIKey is FBVSNZLYCQPIHI-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-10(15(20)21)12(17)14(19)11(8-16)13(18)9-6-4-3-5-7-9/h3-7,10-11,17H,2,8,16H2,1H3,(H,20,21)/b17-12+.
What are the key properties of 5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid?
5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-ethyl-3-imino-4,6-dioxo-6-phenylhexanoic acid is sourced from PubChem (CID 175238294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).