2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid

C15H20N2O3 — CID 79803994

IUPAC2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)N1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-3-15(4-2,13(18)19)16-14(20)17-9-11-7-5-6-8-12(11)10-17/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyRRXVJNQXLLTRJS-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.36
Rot. Bonds4

About 2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid

2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid (PubChem CID 79803994) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid
PubChem CID79803994
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)N1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-3-15(4-2,13(18)19)16-14(20)17-9-11-7-5-6-8-12(11)10-17/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyRRXVJNQXLLTRJS-UHFFFAOYSA-N
XLogP2.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid?
The IUPAC name of 2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid (CID 79803994) is 2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid is CCC(CC)(NC(=O)N1Cc2ccccc2C1)C(=O)O.
What is the InChIKey of 2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid?
The InChIKey is RRXVJNQXLLTRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-15(4-2,13(18)19)16-14(20)17-9-11-7-5-6-8-12(11)10-17/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid?
2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindole-2-carbonylamino)-2-ethylbutanoic acid is sourced from PubChem (CID 79803994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).