methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate

C9H15N3O2 — CID 63039745

IUPACmethyl 2-amino-4-(2-methylimidazol-1-yl)butanoate
SMILESCOC(=O)C(N)CCn1ccnc1C
InChIInChI=1S/C9H15N3O2/c1-7-11-4-6-12(7)5-3-8(10)9(13)14-2/h4,6,8H,3,5,10H2,1-2H3
InChIKeyHWDWAYNFPPRVBG-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.08
Rot. Bonds4

About methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate

methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate (PubChem CID 63039745) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2-methylimidazol-1-yl)butanoate
PubChem CID63039745
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 2-amino-4-(2-methylimidazol-1-yl)butanoate
SMILESCOC(=O)C(N)CCn1ccnc1C
InChIInChI=1S/C9H15N3O2/c1-7-11-4-6-12(7)5-3-8(10)9(13)14-2/h4,6,8H,3,5,10H2,1-2H3
InChIKeyHWDWAYNFPPRVBG-UHFFFAOYSA-N
XLogP0.08
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate
CID 63039554
methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate
CID 103492286
1-butyl-2-methylimidazole;methyl hydrogen carbonate
CID 175255728
2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid
CID 63038987
methyl 2-amino-4-imidazol-1-ylbutanoate
CID 63041628
(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride
CID 119869283
methyl (2S)-2-amino-5-[(1-methylimidazol-2-yl)amino]-5-oxopentanoate
CID 139662879
4-(2-methylimidazol-1-yl)butan-2-one
CID 43121484
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
1-[2-(2-methylimidazol-1-yl)ethyl]imidazole-2-carbaldehyde
CID 62223868
2-methyl-1-(5-methylhexyl)imidazole
CID 166170762
2-amino-N-[2-methyl-3-(2-methylimidazol-1-yl)propyl]pentanamide;dihydrochloride
CID 119857824

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate?
The IUPAC name of methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate (CID 63039745) is methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate?
The canonical SMILES for methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate is COC(=O)C(N)CCn1ccnc1C.
What is the InChIKey of methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate?
The InChIKey is HWDWAYNFPPRVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-7-11-4-6-12(7)5-3-8(10)9(13)14-2/h4,6,8H,3,5,10H2,1-2H3.
What are the key properties of methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate?
methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate has a molecular weight of 197.24 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate is sourced from PubChem (CID 63039745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).