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

C21H27NO3 — CID 2771100

IUPAC2-[[2-(1-adamantyl)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H27NO3/c23-19(22-18(20(24)25)9-14-4-2-1-3-5-14)13-21-10-15-6-16(11-21)8-17(7-15)12-21/h1-5,15-18H,6-13H2,(H,22,23)(H,24,25)
InChIKeyKGZGOFICHUPWBA-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.40
Rot. Bonds6

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

2-[[2-(1-adamantyl)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 2771100) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[[2-(1-adamantyl)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(1-adamantyl)acetyl]amino]-3-phenylpropanoic acid
PubChem CID2771100
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-[[2-(1-adamantyl)acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H27NO3/c23-19(22-18(20(24)25)9-14-4-2-1-3-5-14)13-21-10-15-6-16(11-21)8-17(7-15)12-21/h1-5,15-18H,6-13H2,(H,22,23)(H,24,25)
InChIKeyKGZGOFICHUPWBA-UHFFFAOYSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-adamantyl)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(1-adamantyl)acetyl]amino]-3-phenylpropanoic acid (CID 2771100) is 2-[[2-(1-adamantyl)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(1-adamantyl)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(1-adamantyl)acetyl]amino]-3-phenylpropanoic acid is O=C(CC12CC3CC(CC(C3)C1)C2)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-(1-adamantyl)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is KGZGOFICHUPWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c23-19(22-18(20(24)25)9-14-4-2-1-3-5-14)13-21-10-15-6-16(11-21)8-17(7-15)12-21/h1-5,15-18H,6-13H2,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-(1-adamantyl)acetyl]amino]-3-phenylpropanoic acid?
2-[[2-(1-adamantyl)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 341.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-adamantyl)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2771100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).