(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid

C14H15NO4 — CID 774771

IUPAC(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO4/c1-3-8(2)11(14(18)19)15-12(16)9-6-4-5-7-10(9)13(15)17/h4-8,11H,3H2,1-2H3,(H,18,19)/t8-,11+/m0/s1
InChIKeyRUUWUOYPIXTMLF-GZMMTYOYSA-N
MW261.28 g/mol
LogP1.78
Rot. Bonds4

About (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid

(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid (PubChem CID 774771) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
PubChem CID774771
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO4/c1-3-8(2)11(14(18)19)15-12(16)9-6-4-5-7-10(9)13(15)17/h4-8,11H,3H2,1-2H3,(H,18,19)/t8-,11+/m0/s1
InChIKeyRUUWUOYPIXTMLF-GZMMTYOYSA-N
XLogP1.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 43345958
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 103429652
(2S,3S)-2-[13-(2-ethylbutyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-methylpentanoic acid
CID 53255298
(2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid
CID 102177403
2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 7073947
(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-tri(propan-2-yl)silyloxybutanoic acid
CID 15817127
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942428
N-cycloheptyl-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 84873355
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942607
ethyl (4S)-4-(1,3-dioxoisoindol-2-yl)-5-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)heptanoate
CID 10817237
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate
CID 135006822

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid (CID 774771) is (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid is CC[C@H](C)[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
The InChIKey is RUUWUOYPIXTMLF-GZMMTYOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-8(2)11(14(18)19)15-12(16)9-6-4-5-7-10(9)13(15)17/h4-8,11H,3H2,1-2H3,(H,18,19)/t8-,11+/m0/s1.
What are the key properties of (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid?
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid is sourced from PubChem (CID 774771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).