4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid

C16H20N4O3 — CID 122022151

IUPAC4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCN(Cc1ncc(-c2ccccc2)[nH]1)C(=O)NCCCC(=O)O
InChIInChI=1S/C16H20N4O3/c1-20(16(23)17-9-5-8-15(21)22)11-14-18-10-13(19-14)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,17,23)(H,18,19)(H,21,22)
InChIKeyXHBJQHCZUSWVAD-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.08
Rot. Bonds7

About 4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid

4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 122022151) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid
PubChem CID122022151
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCN(Cc1ncc(-c2ccccc2)[nH]1)C(=O)NCCCC(=O)O
InChIInChI=1S/C16H20N4O3/c1-20(16(23)17-9-5-8-15(21)22)11-14-18-10-13(19-14)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,17,23)(H,18,19)(H,21,22)
InChIKeyXHBJQHCZUSWVAD-UHFFFAOYSA-N
XLogP2.08
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
N-methyl-2-(methylamino)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]acetamide
CID 120705058
4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 64519264
2-methyl-3-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-3-oxopropanoic acid
CID 122066171
2-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]propanoic acid
CID 119994891
tert-butyl N-methyl-N-[[5-(4-phenylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 67214930
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61196988
4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197339
methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate
CID 116880424
4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 122021758
tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886899
4-(5-pyridin-4-yl-1H-imidazol-2-yl)butanoic acid
CID 116878677

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid (CID 122022151) is 4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid is CN(Cc1ncc(-c2ccccc2)[nH]1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is XHBJQHCZUSWVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-20(16(23)17-9-5-8-15(21)22)11-14-18-10-13(19-14)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,17,23)(H,18,19)(H,21,22).
What are the key properties of 4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid?
4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122022151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).