3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid

C34H34ClNO4 — CID 46897029

IUPAC3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](OCc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C34H34ClNO4/c1-2-6-31(27-13-15-29(16-14-27)34(39)36-22-21-32(37)38)33(28-17-19-30(35)20-18-28)40-23-24-9-11-26(12-10-24)25-7-4-3-5-8-25/h3-5,7-20,31,33H,2,6,21-23H2,1H3,(H,36,39)(H,37,38)/t31-,33+/m1/s1
InChIKeyCAKCLOHBFAWREA-VTIYRKAUSA-N
MW556.10 g/mol
LogP8.05
Rot. Bonds13

About 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46897029) has the molecular formula C34H34ClNO4 and a molecular weight of 556.10 g/mol. Its IUPAC name is 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID46897029
Molecular FormulaC34H34ClNO4
Molecular Weight556.10 g/mol
Exact Mass555.22
IUPAC Name3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](OCc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C34H34ClNO4/c1-2-6-31(27-13-15-29(16-14-27)34(39)36-22-21-32(37)38)33(28-17-19-30(35)20-18-28)40-23-24-9-11-26(12-10-24)25-7-4-3-5-8-25/h3-5,7-20,31,33H,2,6,21-23H2,1H3,(H,36,39)(H,37,38)/t31-,33+/m1/s1
InChIKeyCAKCLOHBFAWREA-VTIYRKAUSA-N
XLogP8.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.10
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid
CID 75231028
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[3-cyano-5-[4-(trifluoromethyl)phenyl]phenoxy]pentan-2-yl]benzoyl]amino]propanoic acid
CID 46864300
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid
CID 46896932
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089
3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46851827
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
3-[[4-[2-(4-chlorophenyl)-1-oxo-1-(5-pyridin-4-yl-1,3-dihydroisoindol-2-yl)hexan-3-yl]benzoyl]amino]propanoic acid
CID 46870876
3-[[4-[2-(4-chlorophenyl)-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 46871137
3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid
CID 58560966
3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide
CID 145417707
3-[[4-[1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-chlorophenyl)-1-oxohexan-3-yl]benzoyl]amino]propanoic acid
CID 46871385
3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829905

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid (CID 46897029) is 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](OCc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is CAKCLOHBFAWREA-VTIYRKAUSA-N. The full InChI is InChI=1S/C34H34ClNO4/c1-2-6-31(27-13-15-29(16-14-27)34(39)36-22-21-32(37)38)33(28-17-19-30(35)20-18-28)40-23-24-9-11-26(12-10-24)25-7-4-3-5-8-25/h3-5,7-20,31,33H,2,6,21-23H2,1H3,(H,36,39)(H,37,38)/t31-,33+/m1/s1.
What are the key properties of 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 556.10 g/mol, XLogP of 8.05, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46897029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).