(3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid

C24H30N2O7 — CID 90748133

IUPAC(3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)C(C(=O)N1CCCC[C@H]1C(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H30N2O7/c1-14(13-18(27)28)19(26-20(29)15-9-5-6-10-16(15)21(26)30)22(31)25-12-8-7-11-17(25)23(32)33-24(2,3)4/h5-6,9-10,14,17,19H,7-8,11-13H2,1-4H3,(H,27,28)/t14-,17+,19?/m1/s1
InChIKeyCNRXQCMYWTXHHF-DMRSJCKZSA-N
MW458.51 g/mol
LogP2.48
Rot. Bonds6

About (3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid

(3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 90748133) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is (3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid
PubChem CID90748133
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name(3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)C(C(=O)N1CCCC[C@H]1C(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H30N2O7/c1-14(13-18(27)28)19(26-20(29)15-9-5-6-10-16(15)21(26)30)22(31)25-12-8-7-11-17(25)23(32)33-24(2,3)4/h5-6,9-10,14,17,19H,7-8,11-13H2,1-4H3,(H,27,28)/t14-,17+,19?/m1/s1
InChIKeyCNRXQCMYWTXHHF-DMRSJCKZSA-N
XLogP2.48
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
tert-butyl 1-(phenylcarbamoyl)piperidine-2-carboxylate
CID 173109940
tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 70459339
tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
CID 70519619
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-1-[(2S)-2-[[(2S)-11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 14723811
tert-butyl (3S)-2-[(2S)-3-amino-2-(1,3-dioxoisoindol-2-yl)propanoyl]diazinane-3-carboxylate
CID 58357116
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) pyrrolidine-1,2-dicarboxylate
CID 132533225
(4-methoxy-2,6-dimethylphenyl) 4-(1,3-dioxoisoindol-2-yl)-5-(2-ethylpiperidin-1-yl)-3-methyl-5-oxopentanoate
CID 20670276
tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid (CID 90748133) is (3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid is C[C@H](CC(=O)O)C(C(=O)N1CCCC[C@H]1C(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid?
The InChIKey is CNRXQCMYWTXHHF-DMRSJCKZSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-14(13-18(27)28)19(26-20(29)15-9-5-6-10-16(15)21(26)30)22(31)25-12-8-7-11-17(25)23(32)33-24(2,3)4/h5-6,9-10,14,17,19H,7-8,11-13H2,1-4H3,(H,27,28)/t14-,17+,19?/m1/s1.
What are the key properties of (3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid?
(3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 458.51 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(1,3-dioxoisoindol-2-yl)-3-methyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 90748133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).