2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid

C15H20N4O2 — CID 63024592

IUPAC2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid
SMILESCN(Cc1nccn1C)CC(N)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H20N4O2/c1-18(10-13-17-8-9-19(13)2)11-15(16,14(20)21)12-6-4-3-5-7-12/h3-9H,10-11,16H2,1-2H3,(H,20,21)
InChIKeySVBCKWGSQJUIIR-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.79
Rot. Bonds6

About 2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid

2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid (PubChem CID 63024592) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid
PubChem CID63024592
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid
SMILESCN(Cc1nccn1C)CC(N)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H20N4O2/c1-18(10-13-17-8-9-19(13)2)11-15(16,14(20)21)12-6-4-3-5-7-12/h3-9H,10-11,16H2,1-2H3,(H,20,21)
InChIKeySVBCKWGSQJUIIR-UHFFFAOYSA-N
XLogP0.79
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid
CID 104548761
2-(ethylamino)-2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoic acid
CID 63026829
2-(ethylamino)-2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanamide
CID 63024945
methyl 3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 62011854
2-[4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]acetohydrazide
CID 105351792
1-N,4-dimethyl-1-N-[(1-methylimidazol-2-yl)methyl]pentane-1,3-diamine
CID 115317863
[2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methanamine
CID 55148826
methyl 2-amino-2-methyl-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]hexanoate
CID 63026662
2-amino-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]butan-1-ol
CID 64792480
3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanimidamide
CID 63013799
1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropane-1,2-diamine
CID 63027015
ethyl 2-(ethylamino)-2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 63024944

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid (CID 63024592) is 2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid is CN(Cc1nccn1C)CC(N)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid?
The InChIKey is SVBCKWGSQJUIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-18(10-13-17-8-9-19(13)2)11-15(16,14(20)21)12-6-4-3-5-7-12/h3-9H,10-11,16H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid?
2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid has a molecular weight of 288.35 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 63024592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).