2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid

C12H18N4O5 — CID 61481106

IUPAC2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid
SMILESCC(Cn1ccnc1)NC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-8(6-16-5-4-13-7-16)14-12(21)15-9(11(19)20)2-3-10(17)18/h4-5,7-9H,2-3,6H2,1H3,(H,17,18)(H,19,20)(H2,14,15,21)
InChIKeyMKGGHJSISBEMJA-UHFFFAOYSA-N
MW298.30 g/mol
LogP-0.11
Rot. Bonds8

About 2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid

2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid (PubChem CID 61481106) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid
PubChem CID61481106
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid
SMILESCC(Cn1ccnc1)NC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-8(6-16-5-4-13-7-16)14-12(21)15-9(11(19)20)2-3-10(17)18/h4-5,7-9H,2-3,6H2,1H3,(H,17,18)(H,19,20)(H2,14,15,21)
InChIKeyMKGGHJSISBEMJA-UHFFFAOYSA-N
XLogP-0.11
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-amino-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 107826844
4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957773
(2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid
CID 61480675
2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
CID 61480681
N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 94162041
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
2-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54951710
2-[ethyl(1-imidazol-1-ylpropan-2-ylcarbamoyl)amino]acetic acid
CID 61480594
2-(1-imidazol-1-ylpropan-2-ylamino)-N-propan-2-ylacetamide
CID 61482336
N-ethyl-3-(1-imidazol-1-ylpropan-2-ylamino)propanamide
CID 62324787
2-(2-imidazol-1-ylethylcarbamoylamino)-4-methoxybutanoic acid
CID 62480791
1-(1-imidazol-1-ylpropan-2-yl)-3-(1-pyridin-2-ylethyl)urea
CID 47220217

Frequently Asked Questions

What is the IUPAC name of 2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid?
The IUPAC name of 2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid (CID 61481106) is 2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for 2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid?
The canonical SMILES for 2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid is CC(Cn1ccnc1)NC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid?
The InChIKey is MKGGHJSISBEMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-8(6-16-5-4-13-7-16)14-12(21)15-9(11(19)20)2-3-10(17)18/h4-5,7-9H,2-3,6H2,1H3,(H,17,18)(H,19,20)(H2,14,15,21).
What are the key properties of 2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid?
2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid has a molecular weight of 298.30 g/mol, XLogP of -0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 61481106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).