(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid

C24H29N3O4 — CID 156728846

IUPAC(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)CN2CC(C)CCC2=O)c1
InChIInChI=1S/C24H29N3O4/c1-15-7-8-22(29)27(13-15)14-21(28)26-20(10-23(30)31)18-9-19(12-25-11-18)24-16(2)5-4-6-17(24)3/h4-6,9,11-12,15,20H,7-8,10,13-14H2,1-3H3,(H,26,28)(H,30,31)/t15?,20-/m0/s1
InChIKeyOZSZIFFJVKNKSC-MBABXSBOSA-N
MW423.51 g/mol
LogP3.26
Rot. Bonds7

About (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid

(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid (PubChem CID 156728846) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid
PubChem CID156728846
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)CN2CC(C)CCC2=O)c1
InChIInChI=1S/C24H29N3O4/c1-15-7-8-22(29)27(13-15)14-21(28)26-20(10-23(30)31)18-9-19(12-25-11-18)24-16(2)5-4-6-17(24)3/h4-6,9,11-12,15,20H,7-8,10,13-14H2,1-3H3,(H,26,28)(H,30,31)/t15?,20-/m0/s1
InChIKeyOZSZIFFJVKNKSC-MBABXSBOSA-N
XLogP3.26
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid (CID 156728846) is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid is Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)CN2CC(C)CCC2=O)c1.
What is the InChIKey of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid?
The InChIKey is OZSZIFFJVKNKSC-MBABXSBOSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-15-7-8-22(29)27(13-15)14-21(28)26-20(10-23(30)31)18-9-19(12-25-11-18)24-16(2)5-4-6-17(24)3/h4-6,9,11-12,15,20H,7-8,10,13-14H2,1-3H3,(H,26,28)(H,30,31)/t15?,20-/m0/s1.
What are the key properties of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid?
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid has a molecular weight of 423.51 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-methyl-2-oxopiperidin-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 156728846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).