3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid

C27H28N2O4 — CID 71712903

IUPAC3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid
SMILESCCN(Cc1cccc(C(=O)NCc2ccc(CCC(=O)O)cc2)c1)C(=O)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-2-29(27(33)23-8-4-3-5-9-23)19-22-7-6-10-24(17-22)26(32)28-18-21-13-11-20(12-14-21)15-16-25(30)31/h3-14,17H,2,15-16,18-19H2,1H3,(H,28,32)(H,30,31)
InChIKeyRGODLJWLMHYDJI-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.30
Rot. Bonds10

About 3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid

3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid (PubChem CID 71712903) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid
PubChem CID71712903
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid
SMILESCCN(Cc1cccc(C(=O)NCc2ccc(CCC(=O)O)cc2)c1)C(=O)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-2-29(27(33)23-8-4-3-5-9-23)19-22-7-6-10-24(17-22)26(32)28-18-21-13-11-20(12-14-21)15-16-25(30)31/h3-14,17H,2,15-16,18-19H2,1H3,(H,28,32)(H,30,31)
InChIKeyRGODLJWLMHYDJI-UHFFFAOYSA-N
XLogP4.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-Acetyl-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 10596575
(E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 135304497
6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic Acid
CID 5159834
N-benzoylphenylalanylphenylalanine
CID 2897893
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10207961
1-N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10278279
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(3-phenylpropylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10280009
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10301415
4-[[(4-Phenylbenzoyl)amino]methyl]benzoic acid
CID 17171912
(S)-4-biphenyl-4-ylcarboxamido-5-oxo-5-(2-phenylpropan-2-ylamino)pentanoic acid
CID 54586903
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69413352
5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid
CID 90095663

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid (CID 71712903) is 3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid is CCN(Cc1cccc(C(=O)NCc2ccc(CCC(=O)O)cc2)c1)C(=O)c1ccccc1.
What is the InChIKey of 3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is RGODLJWLMHYDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-2-29(27(33)23-8-4-3-5-9-23)19-22-7-6-10-24(17-22)26(32)28-18-21-13-11-20(12-14-21)15-16-25(30)31/h3-14,17H,2,15-16,18-19H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid?
3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 444.53 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 71712903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).