2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid

C11H18N4O4 — CID 66172623

IUPAC2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)NCCCn1ccnc1)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-11(19,9(16)17)7-14-10(18)13-3-2-5-15-6-4-12-8-15/h4,6,8,19H,2-3,5,7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyOGRXEZYKPXMUFD-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.59
Rot. Bonds7

About 2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid

2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid (PubChem CID 66172623) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
PubChem CID66172623
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)NCCCn1ccnc1)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-11(19,9(16)17)7-14-10(18)13-3-2-5-15-6-4-12-8-15/h4,6,8,19H,2-3,5,7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyOGRXEZYKPXMUFD-UHFFFAOYSA-N
XLogP-0.59
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea
CID 95294802
2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
CID 79800984
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
(2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid
CID 114007106
4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65299659
3-amino-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
CID 64686152
2-hydroxy-2-methyl-3-(2-pyrazol-1-ylethylcarbamoylamino)propanoic acid
CID 66176150
2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 62822054
3-imidazol-1-ylpropylurea
CID 22179621
N-(3-imidazol-1-ylpropyl)-2,2-diphenylpropanamide
CID 2947951
N-(3-imidazol-1-ylpropyl)-2-methyl-2-phenylpropanamide
CID 110463413

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid?
The IUPAC name of 2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid (CID 66172623) is 2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid is CC(O)(CNC(=O)NCCCn1ccnc1)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid?
The InChIKey is OGRXEZYKPXMUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-11(19,9(16)17)7-14-10(18)13-3-2-5-15-6-4-12-8-15/h4,6,8,19H,2-3,5,7H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid?
2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid has a molecular weight of 270.29 g/mol, XLogP of -0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 66172623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).