(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid

C31H30N2O3 — CID 72545523

IUPAC(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C31H30N2O3/c34-30(32-29(31(35)36)20-24-10-4-1-5-11-24)28-18-16-27(17-19-28)23-33(21-25-12-6-2-7-13-25)22-26-14-8-3-9-15-26/h1-19,29H,20-23H2,(H,32,34)(H,35,36)/t29-/m0/s1
InChIKeyPBNODEVDLVPMSP-LJAQVGFWSA-N
MW478.59 g/mol
LogP5.31
Rot. Bonds11

About (2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 72545523) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID72545523
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Name(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C31H30N2O3/c34-30(32-29(31(35)36)20-24-10-4-1-5-11-24)28-18-16-27(17-19-28)23-33(21-25-12-6-2-7-13-25)22-26-14-8-3-9-15-26/h1-19,29H,20-23H2,(H,32,34)(H,35,36)/t29-/m0/s1
InChIKeyPBNODEVDLVPMSP-LJAQVGFWSA-N
XLogP5.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 66912654
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane
CID 162115556

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid (CID 72545523) is (2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is PBNODEVDLVPMSP-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30N2O3/c34-30(32-29(31(35)36)20-24-10-4-1-5-11-24)28-18-16-27(17-19-28)23-33(21-25-12-6-2-7-13-25)22-26-14-8-3-9-15-26/h1-19,29H,20-23H2,(H,32,34)(H,35,36)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 478.59 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 72545523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).