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

C20H25NO3 — CID 2770851

IUPAC2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]acetic acid
SMILESCc1ccc(C23CC4CC(CC(C(=O)NCC(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C20H25NO3/c1-13-2-4-16(5-3-13)19-7-14-6-15(8-19)10-20(9-14,12-19)18(24)21-11-17(22)23/h2-5,14-15H,6-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyIYFFMOAYZURBNW-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.03
Rot. Bonds4

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

2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]acetic acid (PubChem CID 2770851) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]acetic acid
PubChem CID2770851
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]acetic acid
SMILESCc1ccc(C23CC4CC(CC(C(=O)NCC(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C20H25NO3/c1-13-2-4-16(5-3-13)19-7-14-6-15(8-19)10-20(9-14,12-19)18(24)21-11-17(22)23/h2-5,14-15H,6-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyIYFFMOAYZURBNW-UHFFFAOYSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]acetic acid (CID 2770851) is 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]acetic acid is Cc1ccc(C23CC4CC(CC(C(=O)NCC(=O)O)(C4)C2)C3)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]acetic acid?
The InChIKey is IYFFMOAYZURBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-13-2-4-16(5-3-13)19-7-14-6-15(8-19)10-20(9-14,12-19)18(24)21-11-17(22)23/h2-5,14-15H,6-12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]acetic acid?
2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]acetic acid has a molecular weight of 327.42 g/mol, XLogP of 3.03, 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]acetic acid is sourced from PubChem (CID 2770851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).