methyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate

C12H20N4O3 — CID 107497281

IUPACmethyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1cn(CCN)cn1
InChIInChI=1S/C12H20N4O3/c1-9(12(18)19-3)6-15(2)11(17)10-7-16(5-4-13)8-14-10/h7-9H,4-6,13H2,1-3H3
InChIKeyZCDRRQKFVSPGFW-UHFFFAOYSA-N
MW268.32 g/mol
LogP-0.28
Rot. Bonds6

About methyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate

methyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate (PubChem CID 107497281) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate
PubChem CID107497281
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Namemethyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1cn(CCN)cn1
InChIInChI=1S/C12H20N4O3/c1-9(12(18)19-3)6-15(2)11(17)10-7-16(5-4-13)8-14-10/h7-9H,4-6,13H2,1-3H3
InChIKeyZCDRRQKFVSPGFW-UHFFFAOYSA-N
XLogP-0.28
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-aminoethyl)-N-methyl-N-(2-propan-2-yloxyethyl)imidazole-4-carboxamide
CID 107499326
1-(2-aminoethyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]imidazole-4-carboxamide
CID 107496920
1-(2-aminoethyl)-N-(2,2-dimethylpropyl)-N-methylimidazole-4-carboxamide
CID 107498076
3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-ethylamino]-2-methylpropanoic acid
CID 107498349
1-(2-aminoethyl)-N-[(4-methoxyphenyl)methyl]-N-methylimidazole-4-carboxamide
CID 107496849
methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate
CID 107499600
1-methoxypropan-2-yl 1-(2-aminoethyl)imidazole-4-carboxylate
CID 107499337
1-(2-aminoethyl)-N-methyl-N-(oxan-4-ylmethyl)imidazole-4-carboxamide
CID 107498649
1-(2-aminoethyl)-N-methyl-N-(2-pyridin-2-ylethyl)imidazole-4-carboxamide
CID 107495803
1-(2-aminoethyl)-N,N-bis(2-amino-2-oxoethyl)imidazole-4-carboxamide
CID 107498391
1-(2-aminoethyl)-N-methyl-N-(2-thiophen-2-ylethyl)imidazole-4-carboxamide
CID 107499201
1-(2-aminoethyl)-N-(3,3-dimethylbutan-2-yl)imidazole-4-carboxamide
CID 107499699

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate (CID 107497281) is methyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)C(=O)c1cn(CCN)cn1.
What is the InChIKey of methyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate?
The InChIKey is ZCDRRQKFVSPGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-9(12(18)19-3)6-15(2)11(17)10-7-16(5-4-13)8-14-10/h7-9H,4-6,13H2,1-3H3.
What are the key properties of methyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate?
methyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate has a molecular weight of 268.32 g/mol, XLogP of -0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate is sourced from PubChem (CID 107497281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).