2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid

C15H17N3O3 — CID 122066171

IUPAC2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)Cc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C15H17N3O3/c1-10(15(20)21)14(19)18(2)9-13-16-8-12(17-13)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyAUUQXPCQBIIMKP-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.76
Rot. Bonds5

About 2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid

2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid (PubChem CID 122066171) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid
PubChem CID122066171
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)Cc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C15H17N3O3/c1-10(15(20)21)14(19)18(2)9-13-16-8-12(17-13)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,16,17)(H,20,21)
InChIKeyAUUQXPCQBIIMKP-UHFFFAOYSA-N
XLogP1.76
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1H-imidazole-4-carboxylic acid
CID 2738139
5-phenyl-2-undecan-6-yl-1H-imidazole
CID 9944114
butyl N-[2-[5-[4-(2-methylpropyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 9902686
butyl N-[2-[5-(4-ethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 9944729
butyl N-[2-[5-(4-propylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 10268393
butyl N-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 44439662
1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-3-carboxamide
CID 44589486
(S)-1-methyl-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-4-carboxamide
CID 44589487
(S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)-3-(piperidin-1-yl)propanamide
CID 44589523
1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)pyrrolidine-3-carboxamide
CID 44590159
methyl N-[(1S)-2-methyl-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]propyl]carbamate
CID 54759901
Bn-N(EtO2H)Gly-His-NHMe
CID 67422343

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid (CID 122066171) is 2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(C)Cc1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid?
The InChIKey is AUUQXPCQBIIMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(15(20)21)14(19)18(2)9-13-16-8-12(17-13)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,16,17)(H,20,21).
What are the key properties of 2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid?
2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 122066171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).