2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid

C14H18N2O3 — CID 121497297

IUPAC2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCCN1Cc2ccccc2C1
InChIInChI=1S/C14H18N2O3/c17-13(15-8-14(18)19)6-3-7-16-9-11-4-1-2-5-12(11)10-16/h1-2,4-5H,3,6-10H2,(H,15,17)(H,18,19)
InChIKeyJSRVAGPAXCISHN-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.98
Rot. Bonds6

About 2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid

2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid (PubChem CID 121497297) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid
PubChem CID121497297
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCCN1Cc2ccccc2C1
InChIInChI=1S/C14H18N2O3/c17-13(15-8-14(18)19)6-3-7-16-9-11-4-1-2-5-12(11)10-16/h1-2,4-5H,3,6-10H2,(H,15,17)(H,18,19)
InChIKeyJSRVAGPAXCISHN-UHFFFAOYSA-N
XLogP0.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,3-dihydroisoindol-2-yl)pentanoic acid
CID 2063858
N-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanamide
CID 154775188
4-[[4-(1,3-dihydroisoindol-2-yl)butanoylamino]methyl]-N-methylcyclohexane-1-carboxamide
CID 90653779
2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid
CID 167073101
3-(1,3-dihydroisoindol-2-yl)propanehydrazide
CID 63572405
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
2-[4-[benzyl(methyl)amino]butanoylamino]acetic acid
CID 82042587
4-(1,3-dihydroisoindol-2-yl)-N-[2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide
CID 90650930
2-[[7-(carboxymethylamino)-7-oxoheptanoyl]amino]acetic acid
CID 15168777
2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]acetic acid
CID 82041294
7-(1,3-dihydroisoindol-2-yl)heptan-1-ol
CID 165175514
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid?
The IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid (CID 121497297) is 2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid.
What is the SMILES notation for 2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid?
The canonical SMILES for 2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid is O=C(O)CNC(=O)CCCN1Cc2ccccc2C1.
What is the InChIKey of 2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid?
The InChIKey is JSRVAGPAXCISHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-13(15-8-14(18)19)6-3-7-16-9-11-4-1-2-5-12(11)10-16/h1-2,4-5H,3,6-10H2,(H,15,17)(H,18,19).
What are the key properties of 2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid?
2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid has a molecular weight of 262.31 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid is sourced from PubChem (CID 121497297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).