4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid

C14H18N2O3 — CID 103999197

IUPAC4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1ccc2c(c1)CNC2)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-9(14(18)19)4-5-16-13(17)10-2-3-11-7-15-8-12(11)6-10/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyHLXSJEXEUIEWEP-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.13
Rot. Bonds5

About 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid

4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid (PubChem CID 103999197) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid
PubChem CID103999197
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1ccc2c(c1)CNC2)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-9(14(18)19)4-5-16-13(17)10-2-3-11-7-15-8-12(11)6-10/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyHLXSJEXEUIEWEP-UHFFFAOYSA-N
XLogP1.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 82171853
2-methyl-4-(naphthalene-2-carbonylamino)butanoic acid
CID 80538465
N-(4-hydroxy-2-methylbutyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363657
4-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylbutanoic acid
CID 80539298
N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998692
2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid
CID 103999277
4-[(4-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 80539044
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086
N-(2,2-dimethoxyethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998690
2-methyl-4-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 80539325
4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 80538177
N-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998665

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid (CID 103999197) is 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid is CC(CCNC(=O)c1ccc2c(c1)CNC2)C(=O)O.
What is the InChIKey of 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid?
The InChIKey is HLXSJEXEUIEWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(14(18)19)4-5-16-13(17)10-2-3-11-7-15-8-12(11)6-10/h2-3,6,9,15H,4-5,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid?
4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid is sourced from PubChem (CID 103999197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).