(2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid

C20H20N2O3 — CID 18663508

IUPAC(2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C20H20N2O3/c1-13-8-14(2)10-17(9-13)19(23)22(3)18(20(24)25)11-15-4-6-16(12-21)7-5-15/h4-10,18H,11H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyUCGXJVAZNOCLFW-SFHVURJKSA-N
MW336.39 g/mol
LogP2.94
Rot. Bonds5

About (2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid

(2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid (PubChem CID 18663508) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
PubChem CID18663508
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
SMILESCc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C20H20N2O3/c1-13-8-14(2)10-17(9-13)19(23)22(3)18(20(24)25)11-15-4-6-16(12-21)7-5-15/h4-10,18H,11H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyUCGXJVAZNOCLFW-SFHVURJKSA-N
XLogP2.94
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[4-(2-cyanoacetyl)phenyl]-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
CID 18663503
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
CID 18663513
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-nitrophenyl)propanoic acid
CID 18663486
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-3-yl)phenyl]propanoic acid
CID 18663505
(2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid
CID 21338609
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
CID 18663405
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-2-phenylacetic acid
CID 54255090
(2S)-2-(N-[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]-4-phenylanilino)propanoic acid
CID 18663538
methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate
CID 67772103
2-cyano-3-(4-cyanophenyl)propanoic acid
CID 91646199
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 146559463

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid (CID 18663508) is (2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid is Cc1cc(C)cc(C(=O)N(C)[C@@H](Cc2ccc(C#N)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid?
The InChIKey is UCGXJVAZNOCLFW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-8-14(2)10-17(9-13)19(23)22(3)18(20(24)25)11-15-4-6-16(12-21)7-5-15/h4-10,18H,11H2,1-3H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid?
(2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid has a molecular weight of 336.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 18663508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).