3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid

C19H30N4O3 — CID 72926561

About 3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid (PubChem CID 72926561) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid
• PubChem CID: 72926561
• Molecular Formula: C19H30N4O3
• Molecular Weight: 362.47 g/mol
• Exact Mass: 362.23
• IUPAC Name: 3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid
• SMILES: CN(CC(=O)N1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1)Cc1cccnc1
• InChI: InChI=1S/C19H30N4O3/c1-21(2)17-8-10-23(13-16(17)6-7-19(25)26)18(24)14-22(3)12-15-5-4-9-20-11-15/h4-5,9,11,16-17H,6-8,10,12-14H2,1-3H3,(H,25,26)/t16-,17+/m1/s1
• InChIKey: VQEAGYLVWPPTQC-SJORKVTESA-N
• XLogP: 1.16
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.47
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid (CID 72926561) is 3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid is CN(CC(=O)N1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1)Cc1cccnc1.

What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid?

The InChIKey is VQEAGYLVWPPTQC-SJORKVTESA-N. The full InChI is InChI=1S/C19H30N4O3/c1-21(2)17-8-10-23(13-16(17)6-7-19(25)26)18(24)14-22(3)12-15-5-4-9-20-11-15/h4-5,9,11,16-17H,6-8,10,12-14H2,1-3H3,(H,25,26)/t16-,17+/m1/s1.

What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid?

3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid has a molecular weight of 362.47 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4S)-4-(dimethylamino)-1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72926561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).