(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid

C34H30N2O6 — CID 91827493

IUPAC(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(/C=C/c2ccc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C34H30N2O6/c37-31(35-29(33(39)40)21-25-7-3-1-4-8-25)27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)32(38)36-30(34(41)42)22-26-9-5-2-6-10-26/h1-20,29-30H,21-22H2,(H,35,37)(H,36,38)(H,39,40)(H,41,42)/b12-11+/t29-,30+
InChIKeyFHPWRVCQEVVUCG-CEGOESPKSA-N
MW562.62 g/mol
LogP4.71
Rot. Bonds12

About (2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 91827493) has the molecular formula C34H30N2O6 and a molecular weight of 562.62 g/mol. Its IUPAC name is (2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID91827493
Molecular FormulaC34H30N2O6
Molecular Weight562.62 g/mol
Exact Mass562.21
IUPAC Name(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(/C=C/c2ccc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C34H30N2O6/c37-31(35-29(33(39)40)21-25-7-3-1-4-8-25)27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)32(38)36-30(34(41)42)22-26-9-5-2-6-10-26/h1-20,29-30H,21-22H2,(H,35,37)(H,36,38)(H,39,40)(H,41,42)/b12-11+/t29-,30+
InChIKeyFHPWRVCQEVVUCG-CEGOESPKSA-N
XLogP4.71
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 177498272
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
(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
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
(2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292250

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid (CID 91827493) is (2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(/C=C/c2ccc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is FHPWRVCQEVVUCG-CEGOESPKSA-N. The full InChI is InChI=1S/C34H30N2O6/c37-31(35-29(33(39)40)21-25-7-3-1-4-8-25)27-17-13-23(14-18-27)11-12-24-15-19-28(20-16-24)32(38)36-30(34(41)42)22-26-9-5-2-6-10-26/h1-20,29-30H,21-22H2,(H,35,37)(H,36,38)(H,39,40)(H,41,42)/b12-11+/t29-,30+.
What are the key properties of (2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 562.62 g/mol, XLogP of 4.71, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 91827493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).