methyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate

C19H21N3O3 — CID 140599727

IUPACmethyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate
SMILESCC[C@@H](CN1Cc2ccc(-c3ccc(N)nc3)cc2C1=O)C(=O)OC
InChIInChI=1S/C19H21N3O3/c1-3-12(19(24)25-2)10-22-11-15-5-4-13(8-16(15)18(22)23)14-6-7-17(20)21-9-14/h4-9,12H,3,10-11H2,1-2H3,(H2,20,21)/t12-/m0/s1
InChIKeyBHEGIVHKPKPNSB-LBPRGKRZSA-N
MW339.40 g/mol
LogP2.49
Rot. Bonds5

About methyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate

methyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate (PubChem CID 140599727) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate
PubChem CID140599727
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namemethyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate
SMILESCC[C@@H](CN1Cc2ccc(-c3ccc(N)nc3)cc2C1=O)C(=O)OC
InChIInChI=1S/C19H21N3O3/c1-3-12(19(24)25-2)10-22-11-15-5-4-13(8-16(15)18(22)23)14-6-7-17(20)21-9-14/h4-9,12H,3,10-11H2,1-2H3,(H2,20,21)/t12-/m0/s1
InChIKeyBHEGIVHKPKPNSB-LBPRGKRZSA-N
XLogP2.49
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
The IUPAC name of methyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate (CID 140599727) is methyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
The canonical SMILES for methyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate is CC[C@@H](CN1Cc2ccc(-c3ccc(N)nc3)cc2C1=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
The InChIKey is BHEGIVHKPKPNSB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-12(19(24)25-2)10-22-11-15-5-4-13(8-16(15)18(22)23)14-6-7-17(20)21-9-14/h4-9,12H,3,10-11H2,1-2H3,(H2,20,21)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
methyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate has a molecular weight of 339.40 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate is sourced from PubChem (CID 140599727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).