3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid

C30H36N2O3 — CID 152823886

IUPAC3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCCCCC[C@@H](Cc1ccc(-c2ccc(C)cc2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C30H36N2O3/c1-3-4-5-6-28(21-23-9-13-25(14-10-23)24-11-7-22(2)8-12-24)32-27-17-15-26(16-18-27)30(35)31-20-19-29(33)34/h7-18,28,32H,3-6,19-21H2,1-2H3,(H,31,35)(H,33,34)/t28-/m0/s1
InChIKeySULCAEHWOOHSDG-NDEPHWFRSA-N
MW472.63 g/mol
LogP6.47
Rot. Bonds13

About 3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 152823886) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID152823886
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCCCCC[C@@H](Cc1ccc(-c2ccc(C)cc2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C30H36N2O3/c1-3-4-5-6-28(21-23-9-13-25(14-10-23)24-11-7-22(2)8-12-24)32-27-17-15-26(16-18-27)30(35)31-20-19-29(33)34/h7-18,28,32H,3-6,19-21H2,1-2H3,(H,31,35)(H,33,34)/t28-/m0/s1
InChIKeySULCAEHWOOHSDG-NDEPHWFRSA-N
XLogP6.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
CID 146224351
3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 135263848
3-[[4-[[(2R)-1-[4-(4-tert-butylphenyl)phenyl]-3-(2-methylpropoxy)propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224596
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
3-[[4-[[1-propoxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224290
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid
CID 70870261
4-(heptan-3-ylamino)-N-(2-hydroxyethyl)benzamide
CID 63944752
3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 143156979
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid (CID 152823886) is 3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid is CCCCC[C@@H](Cc1ccc(-c2ccc(C)cc2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is SULCAEHWOOHSDG-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-3-4-5-6-28(21-23-9-13-25(14-10-23)24-11-7-22(2)8-12-24)32-27-17-15-26(16-18-27)30(35)31-20-19-29(33)34/h7-18,28,32H,3-6,19-21H2,1-2H3,(H,31,35)(H,33,34)/t28-/m0/s1.
What are the key properties of 3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 472.63 g/mol, XLogP of 6.47, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2S)-1-[4-(4-methylphenyl)phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 152823886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).