(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid

C24H23N3O6S — CID 87141806

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 87141806) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid
• PubChem CID: 87141806
• Molecular Formula: C24H23N3O6S
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.13
• IUPAC Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)Nc1cccn(CCC2=CC=CCC2=S)c1=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23N3O6S/c28-22(29)13-18(16-7-8-19-20(12-16)33-14-32-19)26-24(31)25-17-5-3-10-27(23(17)30)11-9-15-4-1-2-6-21(15)34/h1-5,7-8,10,12,18H,6,9,11,13-14H2,(H,28,29)(H2,25,26,31)/t18-/m0/s1
• InChIKey: RMVZFWIJMYGEQC-SFHVURJKSA-N
• XLogP: 3.56
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid?

The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid (CID 87141806) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid.

What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid?

The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid is O=C(O)C[C@H](NC(=O)Nc1cccn(CCC2=CC=CCC2=S)c1=O)c1ccc2c(c1)OCO2.

What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid?

The InChIKey is RMVZFWIJMYGEQC-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23N3O6S/c28-22(29)13-18(16-7-8-19-20(12-16)33-14-32-19)26-24(31)25-17-5-3-10-27(23(17)30)11-9-15-4-1-2-6-21(15)34/h1-5,7-8,10,12,18H,6,9,11,13-14H2,(H,28,29)(H2,25,26,31)/t18-/m0/s1.

What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid?

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 481.53 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethyl]-3-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 87141806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).