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

C29H25NO5S — CID 58717714

IUPAC(2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2cccc(C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(=O)O)c2)cc1
InChIInChI=1S/C29H25NO5S/c1-36(34,35)26-16-14-23(15-17-26)24-8-5-9-25(19-24)28(31)30-27(29(32)33)18-20-10-12-22(13-11-20)21-6-3-2-4-7-21/h2-17,19,27H,18H2,1H3,(H,30,31)(H,32,33)/t27-/m0/s1
InChIKeyPYQWKXXIMRPPIF-MHZLTWQESA-N
MW499.59 g/mol
LogP4.85
Rot. Bonds8

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

(2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 58717714) has the molecular formula C29H25NO5S and a molecular weight of 499.59 g/mol. Its IUPAC name is (2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID58717714
Molecular FormulaC29H25NO5S
Molecular Weight499.59 g/mol
Exact Mass499.15
IUPAC Name(2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2cccc(C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(=O)O)c2)cc1
InChIInChI=1S/C29H25NO5S/c1-36(34,35)26-16-14-23(15-17-26)24-8-5-9-25(19-24)28(31)30-27(29(32)33)18-20-10-12-22(13-11-20)21-6-3-2-4-7-21/h2-17,19,27H,18H2,1H3,(H,30,31)(H,32,33)/t27-/m0/s1
InChIKeyPYQWKXXIMRPPIF-MHZLTWQESA-N
XLogP4.85
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717530
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
(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)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292248
(2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292250
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119366395
(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-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 58717714) is (2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is CS(=O)(=O)c1ccc(-c2cccc(C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(=O)O)c2)cc1.
What is the InChIKey of (2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is PYQWKXXIMRPPIF-MHZLTWQESA-N. The full InChI is InChI=1S/C29H25NO5S/c1-36(34,35)26-16-14-23(15-17-26)24-8-5-9-25(19-24)28(31)30-27(29(32)33)18-20-10-12-22(13-11-20)21-6-3-2-4-7-21/h2-17,19,27H,18H2,1H3,(H,30,31)(H,32,33)/t27-/m0/s1.
What are the key properties of (2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 499.59 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 58717714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).