3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid

C27H28N2O4 — CID 71712905

IUPAC3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid
SMILESCCN(Cc1ccc(CCC(=O)O)cc1)C(=O)c1cccc(CNC(=O)c2ccccc2)c1
InChIInChI=1S/C27H28N2O4/c1-2-29(19-21-13-11-20(12-14-21)15-16-25(30)31)27(33)24-10-6-7-22(17-24)18-28-26(32)23-8-4-3-5-9-23/h3-14,17H,2,15-16,18-19H2,1H3,(H,28,32)(H,30,31)
InChIKeySJEHTDLJHGYAHI-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.30
Rot. Bonds10

About 3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid

3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid (PubChem CID 71712905) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid
PubChem CID71712905
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid
SMILESCCN(Cc1ccc(CCC(=O)O)cc1)C(=O)c1cccc(CNC(=O)c2ccccc2)c1
InChIInChI=1S/C27H28N2O4/c1-2-29(19-21-13-11-20(12-14-21)15-16-25(30)31)27(33)24-10-6-7-22(17-24)18-28-26(32)23-8-4-3-5-9-23/h3-14,17H,2,15-16,18-19H2,1H3,(H,28,32)(H,30,31)
InChIKeySJEHTDLJHGYAHI-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

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N-benzoylphenylalanylphenylalanine
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CID 10207961
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CID 10278279
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CID 10301415
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(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
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5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid (CID 71712905) is 3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid is CCN(Cc1ccc(CCC(=O)O)cc1)C(=O)c1cccc(CNC(=O)c2ccccc2)c1.
What is the InChIKey of 3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid?
The InChIKey is SJEHTDLJHGYAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-2-29(19-21-13-11-20(12-14-21)15-16-25(30)31)27(33)24-10-6-7-22(17-24)18-28-26(32)23-8-4-3-5-9-23/h3-14,17H,2,15-16,18-19H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid?
3-[4-[[[3-(benzamidomethyl)benzoyl]-ethylamino]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-(benzamidomethyl)benzoyl]-ethylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 71712905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).