4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid

C23H31NO3 — CID 4920604

IUPAC4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(CC(CC(=O)O)C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H31NO3/c1-15-2-4-16(5-3-15)9-20(10-21(25)26)22(27)24-14-23-11-17-6-18(12-23)8-19(7-17)13-23/h2-5,17-20H,6-14H2,1H3,(H,24,27)(H,25,26)
InChIKeySUGKBEXQCFDKDX-UHFFFAOYSA-N
MW369.50 g/mol
LogP3.96
Rot. Bonds7

About 4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid

4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid (PubChem CID 4920604) has the molecular formula C23H31NO3 and a molecular weight of 369.50 g/mol. Its IUPAC name is 4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
PubChem CID4920604
Molecular FormulaC23H31NO3
Molecular Weight369.50 g/mol
Exact Mass369.23
IUPAC Name4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(CC(CC(=O)O)C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H31NO3/c1-15-2-4-16(5-3-15)9-20(10-21(25)26)22(27)24-14-23-11-17-6-18(12-23)8-19(7-17)13-23/h2-5,17-20H,6-14H2,1H3,(H,24,27)(H,25,26)
InChIKeySUGKBEXQCFDKDX-UHFFFAOYSA-N
XLogP3.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid (CID 4920604) is 4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid is Cc1ccc(CC(CC(=O)O)C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is SUGKBEXQCFDKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-15-2-4-16(5-3-15)9-20(10-21(25)26)22(27)24-14-23-11-17-6-18(12-23)8-19(7-17)13-23/h2-5,17-20H,6-14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 369.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethylamino)-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 4920604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).