3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid

C24H28N2O7 — CID 10366790

About 3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid

3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid (PubChem CID 10366790) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
• PubChem CID: 10366790
• Molecular Formula: C24H28N2O7
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.19
• IUPAC Name: 3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C24H28N2O7/c1-13(27)26-17-7-5-14-11-20(31-2)23(32-3)24(33-4)22(14)15-6-8-18(19(28)12-16(15)17)25-10-9-21(29)30/h6,8,11-12,17H,5,7,9-10H2,1-4H3,(H,25,28)(H,26,27)(H,29,30)/t17-/m0/s1
• InChIKey: MIFWZJGMRXQQLO-KRWDZBQOSA-N
• XLogP: 2.75
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid?

The IUPAC name of 3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid (CID 10366790) is 3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid.

What is the SMILES notation for 3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid?

The canonical SMILES for 3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid is COc1cc2c(c(OC)c1OC)-c1ccc(NCCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of 3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid?

The InChIKey is MIFWZJGMRXQQLO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-13(27)26-17-7-5-14-11-20(31-2)23(32-3)24(33-4)22(14)15-6-8-18(19(28)12-16(15)17)25-10-9-21(29)30/h6,8,11-12,17H,5,7,9-10H2,1-4H3,(H,25,28)(H,26,27)(H,29,30)/t17-/m0/s1.

What are the key properties of 3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid?

3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid has a molecular weight of 456.50 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid is sourced from PubChem (CID 10366790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).