(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid

C13H15NO3 — CID 54278547

IUPAC(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
SMILESCCC[C@@H](C(=O)O)N1Cc2ccccc2C1=O
InChIInChI=1S/C13H15NO3/c1-2-5-11(13(16)17)14-8-9-6-3-4-7-10(9)12(14)15/h3-4,6-7,11H,2,5,8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyRPDPHEZMQVNFNN-NSHDSACASA-N
MW233.27 g/mol
LogP1.90
Rot. Bonds4

About (2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid

(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid (PubChem CID 54278547) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
PubChem CID54278547
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
SMILESCCC[C@@H](C(=O)O)N1Cc2ccccc2C1=O
InChIInChI=1S/C13H15NO3/c1-2-5-11(13(16)17)14-8-9-6-3-4-7-10(9)12(14)15/h3-4,6-7,11H,2,5,8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyRPDPHEZMQVNFNN-NSHDSACASA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
(2R)-N-(4-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92742007
N-(4-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 50757779
(2R)-N-[(2-chlorophenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92688946
(2R)-N-(3,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92741995
(2R)-N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92721997
3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 3571092
ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
CID 153352723
2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one
CID 123571476
4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N,N-dipropylpentanamide
CID 20905724
2-(2,3-dihydroindol-1-yl)pentanoic acid
CID 21135037
2-[(1S)-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 118594278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The IUPAC name of (2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid (CID 54278547) is (2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid.
What is the SMILES notation for (2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The canonical SMILES for (2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid is CCC[C@@H](C(=O)O)N1Cc2ccccc2C1=O.
What is the InChIKey of (2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The InChIKey is RPDPHEZMQVNFNN-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-5-11(13(16)17)14-8-9-6-3-4-7-10(9)12(14)15/h3-4,6-7,11H,2,5,8H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid is sourced from PubChem (CID 54278547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).