3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid

C29H33ClN2O4 — CID 58560993

IUPAC3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)N(N)CCC(=O)O)cc1)C(COc1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN2O4/c1-3-4-26(21-7-9-23(10-8-21)29(35)32(31)18-17-28(33)34)27(22-11-13-24(30)14-12-22)19-36-25-15-5-20(2)6-16-25/h5-16,26-27H,3-4,17-19,31H2,1-2H3,(H,33,34)
InChIKeyGSCVOHDVOWOSLI-UHFFFAOYSA-N
MW509.05 g/mol
LogP6.19
Rot. Bonds12

About 3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid

3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid (PubChem CID 58560993) has the molecular formula C29H33ClN2O4 and a molecular weight of 509.05 g/mol. Its IUPAC name is 3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid
PubChem CID58560993
Molecular FormulaC29H33ClN2O4
Molecular Weight509.05 g/mol
Exact Mass508.21
IUPAC Name3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)N(N)CCC(=O)O)cc1)C(COc1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN2O4/c1-3-4-26(21-7-9-23(10-8-21)29(35)32(31)18-17-28(33)34)27(22-11-13-24(30)14-12-22)19-36-25-15-5-20(2)6-16-25/h5-16,26-27H,3-4,17-19,31H2,1-2H3,(H,33,34)
InChIKeyGSCVOHDVOWOSLI-UHFFFAOYSA-N
XLogP6.19
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid
CID 58560966
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanamine
CID 82027704
methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate
CID 58560980
4-[2-[4-(4-chlorophenyl)phenyl]propoxy]-N-hydroxybenzamide
CID 89311751
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829831
1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanone
CID 43413080
2-(4-chlorophenoxy)-N-[1-(4-methylphenyl)propylideneamino]acetamide
CID 5237817
3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
CID 145417697
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
3-[[2-(4-methylphenoxy)acetyl]-propylamino]propanoic acid
CID 82325601

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid (CID 58560993) is 3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)N(N)CCC(=O)O)cc1)C(COc1ccc(C)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is GSCVOHDVOWOSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O4/c1-3-4-26(21-7-9-23(10-8-21)29(35)32(31)18-17-28(33)34)27(22-11-13-24(30)14-12-22)19-36-25-15-5-20(2)6-16-25/h5-16,26-27H,3-4,17-19,31H2,1-2H3,(H,33,34).
What are the key properties of 3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid?
3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 509.05 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58560993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).