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

C23H31NO3 — CID 2919186

IUPAC3-methyl-2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid
SMILESCc1ccc(C23CC4CC(CC(C(=O)NC(C(=O)O)C(C)C)(C4)C2)C3)cc1
InChIInChI=1S/C23H31NO3/c1-14(2)19(20(25)26)24-21(27)23-11-16-8-17(12-23)10-22(9-16,13-23)18-6-4-15(3)5-7-18/h4-7,14,16-17,19H,8-13H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyKLXALZDCYZPMMX-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.06
Rot. Bonds5

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

3-methyl-2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid (PubChem CID 2919186) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-methyl-2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid
PubChem CID2919186
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name3-methyl-2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid
SMILESCc1ccc(C23CC4CC(CC(C(=O)NC(C(=O)O)C(C)C)(C4)C2)C3)cc1
InChIInChI=1S/C23H31NO3/c1-14(2)19(20(25)26)24-21(27)23-11-16-8-17(12-23)10-22(9-16,13-23)18-6-4-15(3)5-7-18/h4-7,14,16-17,19H,8-13H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyKLXALZDCYZPMMX-UHFFFAOYSA-N
XLogP4.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid (CID 2919186) is 3-methyl-2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid is Cc1ccc(C23CC4CC(CC(C(=O)NC(C(=O)O)C(C)C)(C4)C2)C3)cc1.
What is the InChIKey of 3-methyl-2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid?
The InChIKey is KLXALZDCYZPMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-14(2)19(20(25)26)24-21(27)23-11-16-8-17(12-23)10-22(9-16,13-23)18-6-4-15(3)5-7-18/h4-7,14,16-17,19H,8-13H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 3-methyl-2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid?
3-methyl-2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid has a molecular weight of 369.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 2919186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).