(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid

C21H21NO5 — CID 67594908

IUPAC(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid
SMILESCC(C)C(c1ccccc1)[C@@H]([C@H](O)C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21NO5/c1-12(2)16(13-8-4-3-5-9-13)17(18(23)21(26)27)22-19(24)14-10-6-7-11-15(14)20(22)25/h3-12,16-18,23H,1-2H3,(H,26,27)/t16?,17-,18-/m0/s1
InChIKeyWSJPMUGTOCNWLW-FQECFTEESA-N
MW367.40 g/mol
LogP2.54
Rot. Bonds6

About (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid

(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid (PubChem CID 67594908) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid
PubChem CID67594908
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid
SMILESCC(C)C(c1ccccc1)[C@@H]([C@H](O)C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21NO5/c1-12(2)16(13-8-4-3-5-9-13)17(18(23)21(26)27)22-19(24)14-10-6-7-11-15(14)20(22)25/h3-12,16-18,23H,1-2H3,(H,26,27)/t16?,17-,18-/m0/s1
InChIKeyWSJPMUGTOCNWLW-FQECFTEESA-N
XLogP2.54
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
4-methyl-2,3-diphenylpentanoic acid
CID 13280236
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
(3R)-3-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
CID 46895638
2-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide
CID 2877850
[(1R)-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926307
2,2-bis(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 14542722
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
CID 6948636
1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid
CID 887935
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanamide
CID 101037296

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid?
The IUPAC name of (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid (CID 67594908) is (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid.
What is the SMILES notation for (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid?
The canonical SMILES for (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid is CC(C)C(c1ccccc1)[C@@H]([C@H](O)C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid?
The InChIKey is WSJPMUGTOCNWLW-FQECFTEESA-N. The full InChI is InChI=1S/C21H21NO5/c1-12(2)16(13-8-4-3-5-9-13)17(18(23)21(26)27)22-19(24)14-10-6-7-11-15(14)20(22)25/h3-12,16-18,23H,1-2H3,(H,26,27)/t16?,17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid?
(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid has a molecular weight of 367.40 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methyl-4-phenylhexanoic acid is sourced from PubChem (CID 67594908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).