3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid

C27H26Cl2F2N2O4 — CID 146224106

IUPAC3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)[C@@H](COc1cc(F)c(-c2ccc(Cl)cc2Cl)c(F)c1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C27H26Cl2F2N2O4/c1-15(2)24(33-18-6-3-16(4-7-18)27(36)32-10-9-25(34)35)14-37-19-12-22(30)26(23(31)13-19)20-8-5-17(28)11-21(20)29/h3-8,11-13,15,24,33H,9-10,14H2,1-2H3,(H,32,36)(H,34,35)/t24-/m1/s1
InChIKeyMDLTXVXWUTWMLS-XMMPIXPASA-N
MW551.42 g/mol
LogP6.66
Rot. Bonds11

About 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146224106) has the molecular formula C27H26Cl2F2N2O4 and a molecular weight of 551.42 g/mol. Its IUPAC name is 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID146224106
Molecular FormulaC27H26Cl2F2N2O4
Molecular Weight551.42 g/mol
Exact Mass550.12
IUPAC Name3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)[C@@H](COc1cc(F)c(-c2ccc(Cl)cc2Cl)c(F)c1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C27H26Cl2F2N2O4/c1-15(2)24(33-18-6-3-16(4-7-18)27(36)32-10-9-25(34)35)14-37-19-12-22(30)26(23(31)13-19)20-8-5-17(28)11-21(20)29/h3-8,11-13,15,24,33H,9-10,14H2,1-2H3,(H,32,36)(H,34,35)/t24-/m1/s1
InChIKeyMDLTXVXWUTWMLS-XMMPIXPASA-N
XLogP6.66
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.42
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[(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-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-[[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-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146225527
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158149575
5-[4-[[(2S)-1-[2-(2,4-dichlorophenyl)pyrimidin-5-yl]oxy-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 149384705
3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224457
3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 146240025
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 159442431
3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid
CID 71060230

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146224106) is 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid is CC(C)[C@@H](COc1cc(F)c(-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)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is MDLTXVXWUTWMLS-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26Cl2F2N2O4/c1-15(2)24(33-18-6-3-16(4-7-18)27(36)32-10-9-25(34)35)14-37-19-12-22(30)26(23(31)13-19)20-8-5-17(28)11-21(20)29/h3-8,11-13,15,24,33H,9-10,14H2,1-2H3,(H,32,36)(H,34,35)/t24-/m1/s1.
What are the key properties of 3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 551.42 g/mol, XLogP of 6.66, 11 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)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).