2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid

C13H16N2O4 — CID 106113610

IUPAC2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCOC(CN)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H16N2O4/c1-19-11(5-14)12(16)15-6-9-3-2-8(13(17)18)4-10(9)7-15/h2-4,11H,5-7,14H2,1H3,(H,17,18)
InChIKeyPBBREJZIAQAEFZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.20
Rot. Bonds4

About 2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 106113610) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID106113610
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCOC(CN)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H16N2O4/c1-19-11(5-14)12(16)15-6-9-3-2-8(13(17)18)4-10(9)7-15/h2-4,11H,5-7,14H2,1H3,(H,17,18)
InChIKeyPBBREJZIAQAEFZ-UHFFFAOYSA-N
XLogP0.20
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-amino-3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999397
3-amino-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropan-1-one
CID 114145002
2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997282
2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 106113689
2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103019250
2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999381
2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 103930410
2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999431
2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363473
2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997130
2-(5-aminohexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999365

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 106113610) is 2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid is COC(CN)C(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is PBBREJZIAQAEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-19-11(5-14)12(16)15-6-9-3-2-8(13(17)18)4-10(9)7-15/h2-4,11H,5-7,14H2,1H3,(H,17,18).
What are the key properties of 2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 106113610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).