3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid

C21H22N2O5 — CID 108807616

IUPAC3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(=O)CCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O5/c24-18(15-5-2-1-3-6-15)7-4-8-19(25)23-17-11-9-16(10-12-17)21(28)22-14-13-20(26)27/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,22,28)(H,23,25)(H,26,27)
InChIKeyRIOAJCQFRAPWKW-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.88
Rot. Bonds10

About 3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid

3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid (PubChem CID 108807616) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
PubChem CID108807616
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(=O)CCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O5/c24-18(15-5-2-1-3-6-15)7-4-8-19(25)23-17-11-9-16(10-12-17)21(28)22-14-13-20(26)27/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,22,28)(H,23,25)(H,26,27)
InChIKeyRIOAJCQFRAPWKW-UHFFFAOYSA-N
XLogP2.88
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]acetic acid
CID 108796240
3-[(5-oxo-5-phenylpentanoyl)amino]propanoic acid
CID 108796142
3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid
CID 108807821
4-(4-benzamidobutanoylamino)benzamide
CID 29374160
N,N'-bis[4-(propylcarbamoyl)phenyl]pentanediamide
CID 17219363
N,N'-bis(4-benzamidophenyl)hexanediamide
CID 17235924
N-[4-(cyclopropanecarbonyl)phenyl]-5-oxo-5-phenylpentanamide
CID 110425861
3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid
CID 119223043
N,N'-bis[4-(butylcarbamoyl)phenyl]pentanediamide
CID 17195941
N-methyl-4-[(4-oxo-4-phenylbutanoyl)amino]benzamide
CID 9164611
N-[3-[4-(3-methylbutanoylamino)anilino]-3-oxopropyl]benzamide
CID 33034304
N,N'-bis[4-(propylcarbamoyl)phenyl]hexanediamide
CID 17219362

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid (CID 108807616) is 3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(NC(=O)CCCC(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is RIOAJCQFRAPWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-18(15-5-2-1-3-6-15)7-4-8-19(25)23-17-11-9-16(10-12-17)21(28)22-14-13-20(26)27/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,22,28)(H,23,25)(H,26,27).
What are the key properties of 3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid?
3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 108807616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).