methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate

C9H15N3O2 — CID 66117010

IUPACmethyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate
SMILESCOC(=O)C(CN)Cc1cncn1C
InChIInChI=1S/C9H15N3O2/c1-12-6-11-5-8(12)3-7(4-10)9(13)14-2/h5-7H,3-4,10H2,1-2H3
InChIKeyXUFRLSWVIJDCEW-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.29
Rot. Bonds4

About methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate

methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate (PubChem CID 66117010) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate
PubChem CID66117010
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate
SMILESCOC(=O)C(CN)Cc1cncn1C
InChIInChI=1S/C9H15N3O2/c1-12-6-11-5-8(12)3-7(4-10)9(13)14-2/h5-7H,3-4,10H2,1-2H3
InChIKeyXUFRLSWVIJDCEW-UHFFFAOYSA-N
XLogP-0.29
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 ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(aminomethyl)-3-(3-propylimidazol-4-yl)propanoate
CID 66130533
methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate
CID 53253986
methyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate
CID 147412339
(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
CID 59371796
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride
CID 57324363
3-amino-N-[1-hydroxy-3-(3-methylimidazol-4-yl)propan-2-yl]-2,2-dimethylpropanamide
CID 155250121
methyl 2-(aminomethyl)-3-(1,5-dimethylpyrazol-4-yl)propanoate
CID 79583522
copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)
CID 20821114
methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate
CID 25137520
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
[tert-butyl(dimethyl)silyl] 2-[[tert-butyl(dimethyl)silyl]amino]-3-(3-methylimidazol-4-yl)propanoate
CID 552682

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate (CID 66117010) is methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate is COC(=O)C(CN)Cc1cncn1C.
What is the InChIKey of methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate?
The InChIKey is XUFRLSWVIJDCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-12-6-11-5-8(12)3-7(4-10)9(13)14-2/h5-7H,3-4,10H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate?
methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate has a molecular weight of 197.24 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 66117010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).