methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate

C13H22N4O3 — CID 107499600

IUPACmethyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cn(CCN)cn1
InChIInChI=1S/C13H22N4O3/c1-9(2)6-10(13(19)20-3)16-12(18)11-7-17(5-4-14)8-15-11/h7-10H,4-6,14H2,1-3H3,(H,16,18)/t10-/m0/s1
InChIKeyAMALFVOHRMBRPF-JTQLQIEISA-N
MW282.34 g/mol
LogP0.16
Rot. Bonds7

About methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate (PubChem CID 107499600) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate
PubChem CID107499600
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Namemethyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cn(CCN)cn1
InChIInChI=1S/C13H22N4O3/c1-9(2)6-10(13(19)20-3)16-12(18)11-7-17(5-4-14)8-15-11/h7-10H,4-6,14H2,1-3H3,(H,16,18)/t10-/m0/s1
InChIKeyAMALFVOHRMBRPF-JTQLQIEISA-N
XLogP0.16
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-aminoethyl)-N-(3,3-dimethylbutan-2-yl)imidazole-4-carboxamide
CID 107499699
3-[[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]methyl]-5-methylhexanoic acid
CID 107499022
(2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]pentanedioic acid
CID 107497570
4-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]pentanoic acid
CID 107498788
6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid
CID 107498996
1-(2-aminoethyl)-N-(4-methylsulfanylbutan-2-yl)imidazole-4-carboxamide
CID 107499731
1-(2-aminoethyl)-N-[1-(1H-pyrazol-4-yl)ethyl]imidazole-4-carboxamide
CID 114158942
methyl 3-[[1-(2-aminoethyl)imidazole-4-carbonyl]-methylamino]-2-methylpropanoate
CID 107497281
2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 107497485
1-(2-aminoethyl)-N-[1-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
CID 107497612
1-(2-aminoethyl)-N-(2-methyl-1-phenylpropyl)imidazole-4-carboxamide
CID 107496348
1-(2-aminoethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]imidazole-4-carboxamide
CID 106388320

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate (CID 107499600) is methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1cn(CCN)cn1.
What is the InChIKey of methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate?
The InChIKey is AMALFVOHRMBRPF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9(2)6-10(13(19)20-3)16-12(18)11-7-17(5-4-14)8-15-11/h7-10H,4-6,14H2,1-3H3,(H,16,18)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate has a molecular weight of 282.34 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 107499600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).