(2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid

C22H25Cl2FN2O6 — CID 155303446

IUPAC(2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid
SMILESO=C(COc1ccc(Cl)c(F)c1)NC[C@@H](O)CCN[C@H](CCOc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C22H25Cl2FN2O6/c23-14-1-3-16(4-2-14)32-10-8-20(22(30)31)26-9-7-15(28)12-27-21(29)13-33-17-5-6-18(24)19(25)11-17/h1-6,11,15,20,26,28H,7-10,12-13H2,(H,27,29)(H,30,31)/t15-,20+/m0/s1
InChIKeyQAJKLKCUEXGKQM-MGPUTAFESA-N
MW503.35 g/mol
LogP2.89
Rot. Bonds14

About (2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid

(2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid (PubChem CID 155303446) has the molecular formula C22H25Cl2FN2O6 and a molecular weight of 503.35 g/mol. Its IUPAC name is (2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid
PubChem CID155303446
Molecular FormulaC22H25Cl2FN2O6
Molecular Weight503.35 g/mol
Exact Mass502.11
IUPAC Name(2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid
SMILESO=C(COc1ccc(Cl)c(F)c1)NC[C@@H](O)CCN[C@H](CCOc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C22H25Cl2FN2O6/c23-14-1-3-16(4-2-14)32-10-8-20(22(30)31)26-9-7-15(28)12-27-21(29)13-33-17-5-6-18(24)19(25)11-17/h1-6,11,15,20,26,28H,7-10,12-13H2,(H,27,29)(H,30,31)/t15-,20+/m0/s1
InChIKeyQAJKLKCUEXGKQM-MGPUTAFESA-N
XLogP2.89
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid with MolForge

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide
CID 138632361
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide
CID 138632447
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 155302933
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
CID 155303042
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide
CID 155303138
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid
CID 138632179
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide
CID 138632427
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide
CID 155264762
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[2-(methoxymethyl)phenoxy]acetyl]amino]butyl]acetamide
CID 155303129

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid?
The IUPAC name of (2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid (CID 155303446) is (2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid.
What is the SMILES notation for (2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid?
The canonical SMILES for (2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid is O=C(COc1ccc(Cl)c(F)c1)NC[C@@H](O)CCN[C@H](CCOc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid?
The InChIKey is QAJKLKCUEXGKQM-MGPUTAFESA-N. The full InChI is InChI=1S/C22H25Cl2FN2O6/c23-14-1-3-16(4-2-14)32-10-8-20(22(30)31)26-9-7-15(28)12-27-21(29)13-33-17-5-6-18(24)19(25)11-17/h1-6,11,15,20,26,28H,7-10,12-13H2,(H,27,29)(H,30,31)/t15-,20+/m0/s1.
What are the key properties of (2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid?
(2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid has a molecular weight of 503.35 g/mol, XLogP of 2.89, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid is sourced from PubChem (CID 155303446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).