(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid

C14H17NO3 — CID 7062090

IUPAC(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N1Cc2ccccc2C1=O
InChIInChI=1S/C14H17NO3/c1-9(2)7-12(14(17)18)15-8-10-5-3-4-6-11(10)13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyFBKXGYIYIKDCSB-GFCCVEGCSA-N
MW247.29 g/mol
LogP2.14
Rot. Bonds4

About (2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid

(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid (PubChem CID 7062090) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
PubChem CID7062090
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N1Cc2ccccc2C1=O
InChIInChI=1S/C14H17NO3/c1-9(2)7-12(14(17)18)15-8-10-5-3-4-6-11(10)13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyFBKXGYIYIKDCSB-GFCCVEGCSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
CID 153352723
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 3711420
4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N,N-dipropylpentanamide
CID 20905724
(2S)-N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 39348917
N-(3,5-dimethylphenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905754
2-[(2R)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 40542427
(2R)-N-(3,5-dichlorophenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 40559094
2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 20905753
(2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 71754998
4-methyl-N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905757
(2R)-N-(3-methoxyphenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92688682

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid (CID 7062090) is (2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid is CC(C)C[C@H](C(=O)O)N1Cc2ccccc2C1=O.
What is the InChIKey of (2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The InChIKey is FBKXGYIYIKDCSB-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)7-12(14(17)18)15-8-10-5-3-4-6-11(10)13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid is sourced from PubChem (CID 7062090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).