2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid

C11H18N4O5S — CID 107497485

IUPAC2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1cn(CCN)cn1)C(=O)O
InChIInChI=1S/C11H18N4O5S/c1-21(19,20)5-2-8(11(17)18)14-10(16)9-6-15(4-3-12)7-13-9/h6-8H,2-5,12H2,1H3,(H,14,16)(H,17,18)
InChIKeyZLAQVVOWOWCWNV-UHFFFAOYSA-N
MW318.36 g/mol
LogP-1.54
Rot. Bonds8

About 2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid

2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 107497485) has the molecular formula C11H18N4O5S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID107497485
Molecular FormulaC11H18N4O5S
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1cn(CCN)cn1)C(=O)O
InChIInChI=1S/C11H18N4O5S/c1-21(19,20)5-2-8(11(17)18)14-10(16)9-6-15(4-3-12)7-13-9/h6-8H,2-5,12H2,1H3,(H,14,16)(H,17,18)
InChIKeyZLAQVVOWOWCWNV-UHFFFAOYSA-N
XLogP-1.54
TPSA144.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]pentanedioic acid
CID 107497570
6-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-methylheptanoic acid
CID 107498996
1-(2-aminoethyl)-N-(3-methylsulfonylpropyl)imidazole-4-carboxamide
CID 107497378
4-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]pentanoic acid
CID 107498788
methyl (2S)-2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylpentanoate
CID 107499600
1-(2-aminoethyl)-N-(4-methylsulfanylbutan-2-yl)imidazole-4-carboxamide
CID 107499731
1-(2-aminoethyl)-N-(1-cyanopropan-2-yl)imidazole-4-carboxamide
CID 107498166
1-(2-aminoethyl)-N-(2-methyl-1-phenylpropyl)imidazole-4-carboxamide
CID 107496348
3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid
CID 107499094
1-(2-aminoethyl)-N-[2-(methylsulfamoyl)ethyl]imidazole-4-carboxamide
CID 106336759
1-(2-aminoethyl)-N-[1-(1H-pyrazol-4-yl)ethyl]imidazole-4-carboxamide
CID 114158942
N-(2-acetamidoethyl)-1-(2-aminoethyl)imidazole-4-carboxamide
CID 107496025

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid (CID 107497485) is 2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)c1cn(CCN)cn1)C(=O)O.
What is the InChIKey of 2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is ZLAQVVOWOWCWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O5S/c1-21(19,20)5-2-8(11(17)18)14-10(16)9-6-15(4-3-12)7-13-9/h6-8H,2-5,12H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid?
2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 318.36 g/mol, XLogP of -1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 107497485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).