4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid

C24H29FN2O6 — CID 110146193

IUPAC4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C24H29FN2O6/c1-27(14-15-6-8-17(32-2)9-7-15)23-19(26-21(28)10-11-22(29)30)13-20(24(23)31)33-18-5-3-4-16(25)12-18/h3-9,12,19-20,23-24,31H,10-11,13-14H2,1-2H3,(H,26,28)(H,29,30)/t19-,20-,23+,24+/m1/s1
InChIKeyOJCCPQKFLHNTKI-CHOVIJNXSA-N
MW460.50 g/mol
LogP2.20
Rot. Bonds10

About 4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid

4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid (PubChem CID 110146193) has the molecular formula C24H29FN2O6 and a molecular weight of 460.50 g/mol. Its IUPAC name is 4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid
PubChem CID110146193
Molecular FormulaC24H29FN2O6
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C24H29FN2O6/c1-27(14-15-6-8-17(32-2)9-7-15)23-19(26-21(28)10-11-22(29)30)13-20(24(23)31)33-18-5-3-4-16(25)12-18/h3-9,12,19-20,23-24,31H,10-11,13-14H2,1-2H3,(H,26,28)(H,29,30)/t19-,20-,23+,24+/m1/s1
InChIKeyOJCCPQKFLHNTKI-CHOVIJNXSA-N
XLogP2.20
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-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-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid (CID 110146193) is 4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid is COc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid?
The InChIKey is OJCCPQKFLHNTKI-CHOVIJNXSA-N. The full InChI is InChI=1S/C24H29FN2O6/c1-27(14-15-6-8-17(32-2)9-7-15)23-19(26-21(28)10-11-22(29)30)13-20(24(23)31)33-18-5-3-4-16(25)12-18/h3-9,12,19-20,23-24,31H,10-11,13-14H2,1-2H3,(H,26,28)(H,29,30)/t19-,20-,23+,24+/m1/s1.
What are the key properties of 4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid?
4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid has a molecular weight of 460.50 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 110146193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).