tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate

C24H29N3O5 — CID 134582478

IUPACtert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCOc3cccnc3)ccc2C1=O
InChIInChI=1S/C24H29N3O5/c1-24(2,3)32-21(28)9-8-20(22(25)29)27-15-17-13-16(6-7-19(17)23(27)30)10-12-31-18-5-4-11-26-14-18/h4-7,11,13-14,20H,8-10,12,15H2,1-3H3,(H2,25,29)/t20-/m0/s1
InChIKeyMDCQVIDWPYRKQF-FQEVSTJZSA-N
MW439.51 g/mol
LogP2.63
Rot. Bonds9

About tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate

tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate (PubChem CID 134582478) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate
PubChem CID134582478
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Nametert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCOc3cccnc3)ccc2C1=O
InChIInChI=1S/C24H29N3O5/c1-24(2,3)32-21(28)9-8-20(22(25)29)27-15-17-13-16(6-7-19(17)23(27)30)10-12-31-18-5-4-11-26-14-18/h4-7,11,13-14,20H,8-10,12,15H2,1-3H3,(H2,25,29)/t20-/m0/s1
InChIKeyMDCQVIDWPYRKQF-FQEVSTJZSA-N
XLogP2.63
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate (CID 134582478) is tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate is CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCOc3cccnc3)ccc2C1=O.
What is the InChIKey of tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate?
The InChIKey is MDCQVIDWPYRKQF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-24(2,3)32-21(28)9-8-20(22(25)29)27-15-17-13-16(6-7-19(17)23(27)30)10-12-31-18-5-4-11-26-14-18/h4-7,11,13-14,20H,8-10,12,15H2,1-3H3,(H2,25,29)/t20-/m0/s1.
What are the key properties of tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate?
tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate has a molecular weight of 439.51 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate is sourced from PubChem (CID 134582478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).