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

C22H28ClNO3 — CID 4920603

IUPAC4-(1-adamantylmethylamino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccc(Cl)cc1)C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28ClNO3/c23-19-3-1-14(2-4-19)8-18(9-20(25)26)21(27)24-13-22-10-15-5-16(11-22)7-17(6-15)12-22/h1-4,15-18H,5-13H2,(H,24,27)(H,25,26)
InChIKeyCPLPWAMYMQTFPV-UHFFFAOYSA-N
MW389.92 g/mol
LogP4.31
Rot. Bonds7

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

4-(1-adamantylmethylamino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid (PubChem CID 4920603) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is 4-(1-adamantylmethylamino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-adamantylmethylamino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
PubChem CID4920603
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name4-(1-adamantylmethylamino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccc(Cl)cc1)C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28ClNO3/c23-19-3-1-14(2-4-19)8-18(9-20(25)26)21(27)24-13-22-10-15-5-16(11-22)7-17(6-15)12-22/h1-4,15-18H,5-13H2,(H,24,27)(H,25,26)
InChIKeyCPLPWAMYMQTFPV-UHFFFAOYSA-N
XLogP4.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(1-adamantylmethylamino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic 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 4-(1-adamantylmethylamino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(1-adamantylmethylamino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid (CID 4920603) is 4-(1-adamantylmethylamino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-adamantylmethylamino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(1-adamantylmethylamino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid is O=C(O)CC(Cc1ccc(Cl)cc1)C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantylmethylamino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid?
The InChIKey is CPLPWAMYMQTFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO3/c23-19-3-1-14(2-4-19)8-18(9-20(25)26)21(27)24-13-22-10-15-5-16(11-22)7-17(6-15)12-22/h1-4,15-18H,5-13H2,(H,24,27)(H,25,26).
What are the key properties of 4-(1-adamantylmethylamino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid?
4-(1-adamantylmethylamino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid has a molecular weight of 389.92 g/mol, XLogP of 4.31, 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-chlorophenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 4920603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).