tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C22H30N2O6 — CID 134843419

IUPACtert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O6/c1-21(2,3)29-19(27)16(23-20(28)30-22(4,5)6)12-9-13-24-17(25)14-10-7-8-11-15(14)18(24)26/h7-8,10-11,16H,9,12-13H2,1-6H3,(H,23,28)/t16-/m0/s1
InChIKeyWTZYFXUDXUKHRV-INIZCTEOSA-N
MW418.49 g/mol
LogP3.30
Rot. Bonds6

About tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 134843419) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID134843419
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Nametert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O6/c1-21(2,3)29-19(27)16(23-20(28)30-22(4,5)6)12-9-13-24-17(25)14-10-7-8-11-15(14)18(24)26/h7-8,10-11,16H,9,12-13H2,1-6H3,(H,23,28)/t16-/m0/s1
InChIKeyWTZYFXUDXUKHRV-INIZCTEOSA-N
XLogP3.30
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

ditert-butyl (2S)-2-[[4-(1,3-dioxoisoindol-2-yl)butylamino]carbamoylamino]pentanedioate
CID 71275598
methyl 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10620645
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
CID 127255651
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
tert-butyl N-[(2S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propan-2-yl]carbamate
CID 110315270
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl]carbamate
CID 174995453
methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate
CID 10766387

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 134843419) is tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)N[C@@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is WTZYFXUDXUKHRV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-21(2,3)29-19(27)16(23-20(28)30-22(4,5)6)12-9-13-24-17(25)14-10-7-8-11-15(14)18(24)26/h7-8,10-11,16H,9,12-13H2,1-6H3,(H,23,28)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 418.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 134843419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).