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

C24H29ClN2O6 — CID 110146199

IUPAC4-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid
SMILESCOc1ccccc1CN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)CCC(=O)O
InChIInChI=1S/C24H29ClN2O6/c1-27(14-15-7-3-5-9-18(15)32-2)23-17(26-21(28)11-12-22(29)30)13-20(24(23)31)33-19-10-6-4-8-16(19)25/h3-10,17,20,23-24,31H,11-14H2,1-2H3,(H,26,28)(H,29,30)/t17-,20-,23+,24+/m1/s1
InChIKeyCAIHTVYULQZDRO-LFUSFCIXSA-N
MW476.96 g/mol
LogP2.71
Rot. Bonds10

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

4-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid (PubChem CID 110146199) has the molecular formula C24H29ClN2O6 and a molecular weight of 476.96 g/mol. Its IUPAC name is 4-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid
PubChem CID110146199
Molecular FormulaC24H29ClN2O6
Molecular Weight476.96 g/mol
Exact Mass476.17
IUPAC Name4-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid
SMILESCOc1ccccc1CN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)CCC(=O)O
InChIInChI=1S/C24H29ClN2O6/c1-27(14-15-7-3-5-9-18(15)32-2)23-17(26-21(28)11-12-22(29)30)13-20(24(23)31)33-19-10-6-4-8-16(19)25/h3-10,17,20,23-24,31H,11-14H2,1-2H3,(H,26,28)(H,29,30)/t17-,20-,23+,24+/m1/s1
InChIKeyCAIHTVYULQZDRO-LFUSFCIXSA-N
XLogP2.71
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethyl]benzoic acid
CID 110160261
(1R,2S,3R,5R)-3-amino-5-(4-fluorophenoxy)-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol
CID 110155470
N-[(1R,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-phenoxycyclopentyl]-2-methoxyacetamide
CID 110143549
4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid
CID 110147492
N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)propanamide
CID 104956713
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
3-[[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911597
3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62232246
2-(2-chlorophenoxy)-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]acetamide
CID 110125549
2-N-[(2-methoxyphenyl)methyl]-2-N,3,5-trimethylcyclohexane-1,2-diamine
CID 64752913
3-[tert-butyl-[2-(2-methoxyphenyl)acetyl]amino]propanoic acid
CID 60826322
N-[(1R,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-phenoxycyclopentyl]-4-methoxybenzamide
CID 110158004

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid (CID 110146199) is 4-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid is COc1ccccc1CN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid?
The InChIKey is CAIHTVYULQZDRO-LFUSFCIXSA-N. The full InChI is InChI=1S/C24H29ClN2O6/c1-27(14-15-7-3-5-9-18(15)32-2)23-17(26-21(28)11-12-22(29)30)13-20(24(23)31)33-19-10-6-4-8-16(19)25/h3-10,17,20,23-24,31H,11-14H2,1-2H3,(H,26,28)(H,29,30)/t17-,20-,23+,24+/m1/s1.
What are the key properties of 4-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid?
4-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid has a molecular weight of 476.96 g/mol, XLogP of 2.71, 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-(2-chlorophenoxy)-3-hydroxy-2-[(2-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 110146199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).