(4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C14H22N2O4 — CID 159086676

IUPAC(4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCn1cnc(C[C@H](CCC(=O)O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-13(19)10(5-6-12(17)18)7-11-8-16(4)9-15-11/h8-10H,5-7H2,1-4H3,(H,17,18)/t10-/m0/s1
InChIKeyRZNBZFUQMGSKAF-JTQLQIEISA-N
MW282.34 g/mol
LogP1.79
Rot. Bonds6

About (4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 159086676) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID159086676
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCn1cnc(C[C@H](CCC(=O)O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-13(19)10(5-6-12(17)18)7-11-8-16(4)9-15-11/h8-10H,5-7H2,1-4H3,(H,17,18)/t10-/m0/s1
InChIKeyRZNBZFUQMGSKAF-JTQLQIEISA-N
XLogP1.79
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 159086676) is (4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is Cn1cnc(C[C@H](CCC(=O)O)C(=O)OC(C)(C)C)c1.
What is the InChIKey of (4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is RZNBZFUQMGSKAF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,3)20-13(19)10(5-6-12(17)18)7-11-8-16(4)9-15-11/h8-10H,5-7H2,1-4H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 159086676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).