(3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid

C23H20ClN3O6 — CID 66768722

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 66768722) has the molecular formula C23H20ClN3O6 and a molecular weight of 469.88 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
• PubChem CID: 66768722
• Molecular Formula: C23H20ClN3O6
• Molecular Weight: 469.88 g/mol
• Exact Mass: 469.10
• IUPAC Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)Nc1cccn(Cc2cccc(Cl)c2)c1=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H20ClN3O6/c24-16-4-1-3-14(9-16)12-27-8-2-5-17(22(27)30)25-23(31)26-18(11-21(28)29)15-6-7-19-20(10-15)33-13-32-19/h1-10,18H,11-13H2,(H,28,29)(H2,25,26,31)/t18-/m0/s1
• InChIKey: MYSZSXCBOMRIAJ-SFHVURJKSA-N
• XLogP: 3.62
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.88
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid?

The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid (CID 66768722) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid.

What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid?

The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid is O=C(O)C[C@H](NC(=O)Nc1cccn(Cc2cccc(Cl)c2)c1=O)c1ccc2c(c1)OCO2.

What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid?

The InChIKey is MYSZSXCBOMRIAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20ClN3O6/c24-16-4-1-3-14(9-16)12-27-8-2-5-17(22(27)30)25-23(31)26-18(11-21(28)29)15-6-7-19-20(10-15)33-13-32-19/h1-10,18H,11-13H2,(H,28,29)(H2,25,26,31)/t18-/m0/s1.

What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid?

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 469.88 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 66768722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).