(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

C30H27NO3 — CID 58717530

IUPAC(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCCc1ccc(-c2cccc(C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(=O)O)c2)cc1
InChIInChI=1S/C30H27NO3/c1-2-21-11-15-25(16-12-21)26-9-6-10-27(20-26)29(32)31-28(30(33)34)19-22-13-17-24(18-14-22)23-7-4-3-5-8-23/h3-18,20,28H,2,19H2,1H3,(H,31,32)(H,33,34)/t28-/m0/s1
InChIKeyVWJCOBJKKSEQIJ-NDEPHWFRSA-N
MW449.55 g/mol
LogP6.01
Rot. Bonds8

About (2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 58717530) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID58717530
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCCc1ccc(-c2cccc(C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(=O)O)c2)cc1
InChIInChI=1S/C30H27NO3/c1-2-21-11-15-25(16-12-21)26-9-6-10-27(20-26)29(32)31-28(30(33)34)19-22-13-17-24(18-14-22)23-7-4-3-5-8-23/h3-18,20,28H,2,19H2,1H3,(H,31,32)(H,33,34)/t28-/m0/s1
InChIKeyVWJCOBJKKSEQIJ-NDEPHWFRSA-N
XLogP6.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717714
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
3-phenyl-2-[(3-propoxybenzoyl)amino]propanoic acid
CID 119165643
2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane
CID 162115556
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
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-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 58717530) is (2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is CCc1ccc(-c2cccc(C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(=O)O)c2)cc1.
What is the InChIKey of (2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is VWJCOBJKKSEQIJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H27NO3/c1-2-21-11-15-25(16-12-21)26-9-6-10-27(20-26)29(32)31-28(30(33)34)19-22-13-17-24(18-14-22)23-7-4-3-5-8-23/h3-18,20,28H,2,19H2,1H3,(H,31,32)(H,33,34)/t28-/m0/s1.
What are the key properties of (2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 449.55 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 58717530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).