4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid

C13H18N2O2 — CID 63055046

IUPAC4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid
SMILESCNC(CCN1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C13H18N2O2/c1-14-12(13(16)17)6-7-15-8-10-4-2-3-5-11(10)9-15/h2-5,12,14H,6-9H2,1H3,(H,16,17)
InChIKeyOOKMQVNQGMVAPY-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.06
Rot. Bonds5

About 4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid

4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid (PubChem CID 63055046) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid
PubChem CID63055046
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid
SMILESCNC(CCN1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C13H18N2O2/c1-14-12(13(16)17)6-7-15-8-10-4-2-3-5-11(10)9-15/h2-5,12,14H,6-9H2,1H3,(H,16,17)
InChIKeyOOKMQVNQGMVAPY-UHFFFAOYSA-N
XLogP1.06
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-6-borono-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanoic acid
CID 71600564
2-(Benzylamino)-3-methylbutanoic acid
CID 98172
Asparagine, N(sup 2)-benzyl-N,N-diethyl-, DL-
CID 33174
N-benzyl-L-valine
CID 13002778
D-Valine, N-(phenylmethyl)-
CID 13002779
2-[1-(2-Methylphenyl)ethylamino]propanoic acid
CID 61499485
(2S)-2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)-4-methylpentanoate
CID 1838516
2-(4-Trifluoromethyl-2-isoindolinyl)-3-methylbutanoic acid
CID 20382857
2-[[2-(Trifluoromethyl)phenyl]methylamino]pentanoic acid
CID 43631879
(2S)-2-[[2-(trifluoromethyl)phenyl]methylamino]pentanoic acid
CID 68461746
2-[[(3S)-pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 69058713
2-[Pyrrolidin-3-yl-[[2-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 69062801

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid (CID 63055046) is 4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid is CNC(CCN1Cc2ccccc2C1)C(=O)O.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid?
The InChIKey is OOKMQVNQGMVAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-14-12(13(16)17)6-7-15-8-10-4-2-3-5-11(10)9-15/h2-5,12,14H,6-9H2,1H3,(H,16,17).
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid?
4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid is sourced from PubChem (CID 63055046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).