2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid

C16H22N2O3 — CID 103999277

IUPAC2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc2c(c1)CNC2)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-3-16(4-2,15(20)21)10-18-14(19)11-5-6-12-8-17-9-13(12)7-11/h5-7,17H,3-4,8-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyFLWLLFWVUJQGOQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.91
Rot. Bonds6

About 2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid

2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid (PubChem CID 103999277) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid
PubChem CID103999277
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc2c(c1)CNC2)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-3-16(4-2,15(20)21)10-18-14(19)11-5-6-12-8-17-9-13(12)7-11/h5-7,17H,3-4,8-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyFLWLLFWVUJQGOQ-UHFFFAOYSA-N
XLogP1.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methoxy-2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113450230
N-[2-(dimethylamino)-2-methylpropyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998673
2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115430375
4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid
CID 103999197
N-(2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 82171853
N-[2-(dimethylamino)-2-oxoethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997919
N-(2-hydroxy-2-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 106292129
ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate
CID 103999025
2-ethyl-2-[[(4-propan-2-ylbenzoyl)amino]methyl]butanoic acid
CID 115429720
2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid
CID 115430415
N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998690
N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998692

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid (CID 103999277) is 2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)c1ccc2c(c1)CNC2)C(=O)O.
What is the InChIKey of 2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid?
The InChIKey is FLWLLFWVUJQGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-16(4-2,15(20)21)10-18-14(19)11-5-6-12-8-17-9-13(12)7-11/h5-7,17H,3-4,8-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid?
2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 103999277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).