tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate

C25H28N2O6 — CID 175431597

IUPACtert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)C(CCCNC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H28N2O6/c1-25(2,3)33-23(30)20(27-21(28)18-12-7-8-13-19(18)22(27)29)14-9-15-26-24(31)32-16-17-10-5-4-6-11-17/h4-8,10-13,20H,9,14-16H2,1-3H3,(H,26,31)
InChIKeyFQHRVGBGTNBITR-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.70
Rot. Bonds8

About tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate

tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 175431597) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
PubChem CID175431597
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Nametert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)C(CCCNC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H28N2O6/c1-25(2,3)33-23(30)20(27-21(28)18-12-7-8-13-19(18)22(27)29)14-9-15-26-24(31)32-16-17-10-5-4-6-11-17/h4-8,10-13,20H,9,14-16H2,1-3H3,(H,26,31)
InChIKeyFQHRVGBGTNBITR-UHFFFAOYSA-N
XLogP3.70
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate
CID 59616395
benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
CID 108571870
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate
CID 10763243
2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 126600141
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 71158518
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate (CID 175431597) is tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate is CC(C)(C)OC(=O)C(CCCNC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is FQHRVGBGTNBITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-25(2,3)33-23(30)20(27-21(28)18-12-7-8-13-19(18)22(27)29)14-9-15-26-24(31)32-16-17-10-5-4-6-11-17/h4-8,10-13,20H,9,14-16H2,1-3H3,(H,26,31).
What are the key properties of tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 452.51 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 175431597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).