3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid

C28H29Cl2FN2O4 — CID 146225527

IUPAC3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCCCC[C@@H](COc1ccc(-c2ccc(Cl)cc2Cl)c(F)c1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C28H29Cl2FN2O4/c1-2-3-4-21(33-20-8-5-18(6-9-20)28(36)32-14-13-27(34)35)17-37-22-10-12-24(26(31)16-22)23-11-7-19(29)15-25(23)30/h5-12,15-16,21,33H,2-4,13-14,17H2,1H3,(H,32,36)(H,34,35)/t21-/m0/s1
InChIKeyFYBVFJKZYSAQGL-NRFANRHFSA-N
MW547.45 g/mol
LogP7.05
Rot. Bonds13

About 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146225527) has the molecular formula C28H29Cl2FN2O4 and a molecular weight of 547.45 g/mol. Its IUPAC name is 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID146225527
Molecular FormulaC28H29Cl2FN2O4
Molecular Weight547.45 g/mol
Exact Mass546.15
IUPAC Name3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCCCC[C@@H](COc1ccc(-c2ccc(Cl)cc2Cl)c(F)c1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C28H29Cl2FN2O4/c1-2-3-4-21(33-20-8-5-18(6-9-20)28(36)32-14-13-27(34)35)17-37-22-10-12-24(26(31)16-22)23-11-7-19(29)15-25(23)30/h5-12,15-16,21,33H,2-4,13-14,17H2,1H3,(H,32,36)(H,34,35)/t21-/m0/s1
InChIKeyFYBVFJKZYSAQGL-NRFANRHFSA-N
XLogP7.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.45
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224099
3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224106
3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224352
3-[[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224169
3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 146224471
3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224443
3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224457
3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224063
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid
CID 58560966
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158149575
3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 152823886

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146225527) is 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid is CCCC[C@@H](COc1ccc(-c2ccc(Cl)cc2Cl)c(F)c1)Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is FYBVFJKZYSAQGL-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O4/c1-2-3-4-21(33-20-8-5-18(6-9-20)28(36)32-14-13-27(34)35)17-37-22-10-12-24(26(31)16-22)23-11-7-19(29)15-25(23)30/h5-12,15-16,21,33H,2-4,13-14,17H2,1H3,(H,32,36)(H,34,35)/t21-/m0/s1.
What are the key properties of 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 547.45 g/mol, XLogP of 7.05, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146225527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).