3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid

C18H28N2O4 — CID 119362474

IUPAC3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28N2O4/c1-20(3-2-17(23)24)16(22)11-19-15(21)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h12-14H,2-11H2,1H3,(H,19,21)(H,23,24)
InChIKeyUPZAHYWYICMUEA-UHFFFAOYSA-N
MW336.43 g/mol
LogP1.64
Rot. Bonds7

About 3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid

3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid (PubChem CID 119362474) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid
PubChem CID119362474
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28N2O4/c1-20(3-2-17(23)24)16(22)11-19-15(21)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h12-14H,2-11H2,1H3,(H,19,21)(H,23,24)
InChIKeyUPZAHYWYICMUEA-UHFFFAOYSA-N
XLogP1.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid (CID 119362474) is 3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid?
The InChIKey is UPZAHYWYICMUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-20(3-2-17(23)24)16(22)11-19-15(21)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h12-14H,2-11H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid?
3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid has a molecular weight of 336.43 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 119362474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).