3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid

C29H28ClF5N2O4 — CID 146224352

IUPAC3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](COc1cc(F)c(-c2ccc(C(F)(F)F)cc2Cl)c(F)c1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H28ClF5N2O4/c1-16(2)11-20(37-19-6-3-17(4-7-19)28(40)36-10-9-26(38)39)15-41-21-13-24(31)27(25(32)14-21)22-8-5-18(12-23(22)30)29(33,34)35/h3-8,12-14,16,20,37H,9-11,15H2,1-2H3,(H,36,40)(H,38,39)/t20-/m0/s1
InChIKeyZIAFXRTVDZZWIL-FQEVSTJZSA-N
MW599.00 g/mol
LogP7.41
Rot. Bonds12

About 3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146224352) has the molecular formula C29H28ClF5N2O4 and a molecular weight of 599.00 g/mol. Its IUPAC name is 3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID146224352
Molecular FormulaC29H28ClF5N2O4
Molecular Weight599.00 g/mol
Exact Mass598.17
IUPAC Name3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](COc1cc(F)c(-c2ccc(C(F)(F)F)cc2Cl)c(F)c1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H28ClF5N2O4/c1-16(2)11-20(37-19-6-3-17(4-7-19)28(40)36-10-9-26(38)39)15-41-21-13-24(31)27(25(32)14-21)22-8-5-18(12-23(22)30)29(33,34)35/h3-8,12-14,16,20,37H,9-11,15H2,1-2H3,(H,36,40)(H,38,39)/t20-/m0/s1
InChIKeyZIAFXRTVDZZWIL-FQEVSTJZSA-N
XLogP7.41
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.00
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224106
3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146225527
3-[[4-[4-[3-chloro-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 67485215
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
4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid
CID 161099199
3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
CID 59729416
5-[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 159442431
3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 146224471

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146224352) is 3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid is CC(C)C[C@@H](COc1cc(F)c(-c2ccc(C(F)(F)F)cc2Cl)c(F)c1)Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is ZIAFXRTVDZZWIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28ClF5N2O4/c1-16(2)11-20(37-19-6-3-17(4-7-19)28(40)36-10-9-26(38)39)15-41-21-13-24(31)27(25(32)14-21)22-8-5-18(12-23(22)30)29(33,34)35/h3-8,12-14,16,20,37H,9-11,15H2,1-2H3,(H,36,40)(H,38,39)/t20-/m0/s1.
What are the key properties of 3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(2S)-1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 599.00 g/mol, XLogP of 7.41, 12 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-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).