2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid

C21H27NO3 — CID 2834599

IUPAC2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
SMILESCc1ccc(C23CC4CC(CC(C(=O)NC(C)C(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO3/c1-13-3-5-17(6-4-13)20-8-15-7-16(9-20)11-21(10-15,12-20)19(25)22-14(2)18(23)24/h3-6,14-16H,7-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyFVYQEJNGCNUUOO-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.42
Rot. Bonds4

About 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid

2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid (PubChem CID 2834599) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
PubChem CID2834599
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
SMILESCc1ccc(C23CC4CC(CC(C(=O)NC(C)C(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO3/c1-13-3-5-17(6-4-13)20-8-15-7-16(9-20)11-21(10-15,12-20)19(25)22-14(2)18(23)24/h3-6,14-16H,7-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyFVYQEJNGCNUUOO-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid (CID 2834599) is 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid is Cc1ccc(C23CC4CC(CC(C(=O)NC(C)C(=O)O)(C4)C2)C3)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid?
The InChIKey is FVYQEJNGCNUUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-13-3-5-17(6-4-13)20-8-15-7-16(9-20)11-21(10-15,12-20)19(25)22-14(2)18(23)24/h3-6,14-16H,7-12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid?
2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid has a molecular weight of 341.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 2834599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).