[(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate

C22H29NO3 — CID 160583206

IUPAC[(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate
SMILESNCC(=O)O[C@H](CCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C22H29NO3/c23-14-21(25)26-19(18-4-2-1-3-5-18)6-7-20(24)22-11-15-8-16(12-22)10-17(9-15)13-22/h1-5,15-17,19H,6-14,23H2/t15?,16?,17?,19-,22?/m1/s1
InChIKeyRCBAWLQSXHOZMD-PQGQHUGISA-N
MW355.48 g/mol
LogP3.80
Rot. Bonds7

About [(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate

[(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate (PubChem CID 160583206) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is [(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate.

Molecular Properties

Compound Name[(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate
PubChem CID160583206
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name[(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate
SMILESNCC(=O)O[C@H](CCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C22H29NO3/c23-14-21(25)26-19(18-4-2-1-3-5-18)6-7-20(24)22-11-15-8-16(12-22)10-17(9-15)13-22/h1-5,15-17,19H,6-14,23H2/t15?,16?,17?,19-,22?/m1/s1
InChIKeyRCBAWLQSXHOZMD-PQGQHUGISA-N
XLogP3.80
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate?
The IUPAC name of [(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate (CID 160583206) is [(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate.
What is the SMILES notation for [(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate?
The canonical SMILES for [(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate is NCC(=O)O[C@H](CCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of [(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate?
The InChIKey is RCBAWLQSXHOZMD-PQGQHUGISA-N. The full InChI is InChI=1S/C22H29NO3/c23-14-21(25)26-19(18-4-2-1-3-5-18)6-7-20(24)22-11-15-8-16(12-22)10-17(9-15)13-22/h1-5,15-17,19H,6-14,23H2/t15?,16?,17?,19-,22?/m1/s1.
What are the key properties of [(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate?
[(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate has a molecular weight of 355.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate is sourced from PubChem (CID 160583206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).