2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid

C19H23N3O6 — CID 122065155

IUPAC2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid
SMILESCC(=O)NCCN(C(=O)C(C)N1C(=O)c2ccc(C)cc2C1=O)C(C)C(=O)O
InChIInChI=1S/C19H23N3O6/c1-10-5-6-14-15(9-10)18(26)22(17(14)25)11(2)16(24)21(12(3)19(27)28)8-7-20-13(4)23/h5-6,9,11-12H,7-8H2,1-4H3,(H,20,23)(H,27,28)
InChIKeyNGHZTDPSXWXCII-UHFFFAOYSA-N
MW389.41 g/mol
LogP0.42
Rot. Bonds7

About 2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid

2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid (PubChem CID 122065155) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid
PubChem CID122065155
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid
SMILESCC(=O)NCCN(C(=O)C(C)N1C(=O)c2ccc(C)cc2C1=O)C(C)C(=O)O
InChIInChI=1S/C19H23N3O6/c1-10-5-6-14-15(9-10)18(26)22(17(14)25)11(2)16(24)21(12(3)19(27)28)8-7-20-13(4)23/h5-6,9,11-12H,7-8H2,1-4H3,(H,20,23)(H,27,28)
InChIKeyNGHZTDPSXWXCII-UHFFFAOYSA-N
XLogP0.42
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid (CID 122065155) is 2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid is CC(=O)NCCN(C(=O)C(C)N1C(=O)c2ccc(C)cc2C1=O)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid?
The InChIKey is NGHZTDPSXWXCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-10-5-6-14-15(9-10)18(26)22(17(14)25)11(2)16(24)21(12(3)19(27)28)8-7-20-13(4)23/h5-6,9,11-12H,7-8H2,1-4H3,(H,20,23)(H,27,28).
What are the key properties of 2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid?
2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid has a molecular weight of 389.41 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 122065155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).