methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate

C16H19N5O4 — CID 70792503

IUPACmethyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate
SMILESCN[C@](CN1Cc2ccc(OC)cc2C1=O)(C(=O)OC)c1cn[nH]n1
InChIInChI=1S/C16H19N5O4/c1-17-16(15(23)25-3,13-7-18-20-19-13)9-21-8-10-4-5-11(24-2)6-12(10)14(21)22/h4-7,17H,8-9H2,1-3H3,(H,18,19,20)/t16-/m0/s1
InChIKeyUGWLISOJJFGXDC-INIZCTEOSA-N
MW345.36 g/mol
LogP0.06
Rot. Bonds6

About methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate

methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate (PubChem CID 70792503) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate
PubChem CID70792503
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Namemethyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate
SMILESCN[C@](CN1Cc2ccc(OC)cc2C1=O)(C(=O)OC)c1cn[nH]n1
InChIInChI=1S/C16H19N5O4/c1-17-16(15(23)25-3,13-7-18-20-19-13)9-21-8-10-4-5-11(24-2)6-12(10)14(21)22/h4-7,17H,8-9H2,1-3H3,(H,18,19,20)/t16-/m0/s1
InChIKeyUGWLISOJJFGXDC-INIZCTEOSA-N
XLogP0.06
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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(2S)-2-furo[3,2-c]pyridin-2-yl-2-hydroxy-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)propanoic acid
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(2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate (CID 70792503) is methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate is CN[C@](CN1Cc2ccc(OC)cc2C1=O)(C(=O)OC)c1cn[nH]n1.
What is the InChIKey of methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate?
The InChIKey is UGWLISOJJFGXDC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-17-16(15(23)25-3,13-7-18-20-19-13)9-21-8-10-4-5-11(24-2)6-12(10)14(21)22/h4-7,17H,8-9H2,1-3H3,(H,18,19,20)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate?
methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate has a molecular weight of 345.36 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate is sourced from PubChem (CID 70792503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).