methyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate

C19H17N3O4 — CID 141008580

IUPACmethyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(-n2c(O)c3ccc(C#N)cc3c2O)cc1
InChIInChI=1S/C19H17N3O4/c1-26-19(25)16(21)9-11-2-5-13(6-3-11)22-17(23)14-7-4-12(10-20)8-15(14)18(22)24/h2-8,16,23-24H,9,21H2,1H3
InChIKeyRKQIQHWHLGTSSE-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate

methyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate (PubChem CID 141008580) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate
PubChem CID141008580
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Namemethyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(-n2c(O)c3ccc(C#N)cc3c2O)cc1
InChIInChI=1S/C19H17N3O4/c1-26-19(25)16(21)9-11-2-5-13(6-3-11)22-17(23)14-7-4-12(10-20)8-15(14)18(22)24/h2-8,16,23-24H,9,21H2,1H3
InChIKeyRKQIQHWHLGTSSE-UHFFFAOYSA-N
XLogP1.96
TPSA121.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate
CID 54242109
2-[4-(1,3-Dihydroxyisoindol-2-yl)phenyl]butanoic acid
CID 176657438

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate (CID 141008580) is methyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate is COC(=O)C(N)Cc1ccc(-n2c(O)c3ccc(C#N)cc3c2O)cc1.
What is the InChIKey of methyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate?
The InChIKey is RKQIQHWHLGTSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-26-19(25)16(21)9-11-2-5-13(6-3-11)22-17(23)14-7-4-12(10-20)8-15(14)18(22)24/h2-8,16,23-24H,9,21H2,1H3.
What are the key properties of methyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate?
methyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate has a molecular weight of 351.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate is sourced from PubChem (CID 141008580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).