tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate

C28H33NO5 — CID 167587358

IUPACtert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate
SMILESCC(C)[C@H](CC(=O)C[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33NO5/c1-18(2)24(27(33)34-28(3,4)5)17-21(30)16-20(15-19-11-7-6-8-12-19)29-25(31)22-13-9-10-14-23(22)26(29)32/h6-14,18,20,24H,15-17H2,1-5H3/t20-,24-/m0/s1
InChIKeyAJAUTWZIWWWEDH-RDPSFJRHSA-N
MW463.57 g/mol
LogP4.86
Rot. Bonds9

About tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate

tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate (PubChem CID 167587358) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate
PubChem CID167587358
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Nametert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate
SMILESCC(C)[C@H](CC(=O)C[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33NO5/c1-18(2)24(27(33)34-28(3,4)5)17-21(30)16-20(15-19-11-7-6-8-12-19)29-25(31)22-13-9-10-14-23(22)26(29)32/h6-14,18,20,24H,15-17H2,1-5H3/t20-,24-/m0/s1
InChIKeyAJAUTWZIWWWEDH-RDPSFJRHSA-N
XLogP4.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 134882925
4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate
CID 70070887
tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate
CID 155279533
O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 135032189
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
2-[(2R)-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 1121128
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7569043
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate?
The IUPAC name of tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate (CID 167587358) is tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate.
What is the SMILES notation for tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate?
The canonical SMILES for tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate is CC(C)[C@H](CC(=O)C[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate?
The InChIKey is AJAUTWZIWWWEDH-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H33NO5/c1-18(2)24(27(33)34-28(3,4)5)17-21(30)16-20(15-19-11-7-6-8-12-19)29-25(31)22-13-9-10-14-23(22)26(29)32/h6-14,18,20,24H,15-17H2,1-5H3/t20-,24-/m0/s1.
What are the key properties of tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate?
tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate has a molecular weight of 463.57 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate is sourced from PubChem (CID 167587358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).