2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid

C15H17N3O3 — CID 80536971

IUPAC2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid
SMILESCC(CCNC(=O)c1cncn1-c1ccccc1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-11(15(20)21)7-8-17-14(19)13-9-16-10-18(13)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyKKGLIRSAAMWYEV-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.71
Rot. Bonds6

About 2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid

2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid (PubChem CID 80536971) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid
PubChem CID80536971
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid
SMILESCC(CCNC(=O)c1cncn1-c1ccccc1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-11(15(20)21)7-8-17-14(19)13-9-16-10-18(13)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyKKGLIRSAAMWYEV-UHFFFAOYSA-N
XLogP1.71
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3-phenylimidazole-4-carboxamide
CID 47109591
N-(3-amino-2-methylpropyl)-3-phenylimidazole-4-carboxamide
CID 119996977
N-(4-hydroxybutyl)-3-phenylimidazole-4-carboxamide
CID 106843413
N-(3-aminobutyl)-3-(4-fluorophenyl)imidazole-4-carboxamide;dihydrochloride
CID 119495560
7-[(3-phenylimidazole-4-carbonyl)amino]heptanoic acid
CID 75414767
(2S)-3-hydroxy-2-[(3-phenylimidazole-4-carbonyl)amino]propanoic acid
CID 61153195
3-phenyl-N-[(2R)-4-phenylbutan-2-yl]imidazole-4-carboxamide
CID 30969676
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-phenylimidazole-4-carboxamide
CID 41236053
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylimidazole-4-carboxamide
CID 78820322
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-phenylimidazole-4-carboxamide
CID 111451586
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide
CID 27708220
methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate
CID 87040197

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid (CID 80536971) is 2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid is CC(CCNC(=O)c1cncn1-c1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid?
The InChIKey is KKGLIRSAAMWYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11(15(20)21)7-8-17-14(19)13-9-16-10-18(13)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid?
2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3-phenylimidazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 80536971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).