(2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid

C22H28N2O7 — CID 69122142

About (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid

(2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid (PubChem CID 69122142) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid
• PubChem CID: 69122142
• Molecular Formula: C22H28N2O7
• Molecular Weight: 432.47 g/mol
• Exact Mass: 432.19
• IUPAC Name: (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid
• SMILES: CO[C@@]12CCC(N[C@@H](CC(=O)O)C(=O)O)C3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
• InChI: InChI=1S/C22H28N2O7/c1-24-8-7-21-17-11-3-4-14(25)18(17)31-19(21)12(23-13(20(28)29)10-16(26)27)5-6-22(21,30-2)15(24)9-11/h3-4,12-13,15,19,23,25H,5-10H2,1-2H3,(H,26,27)(H,28,29)/t12?,13-,15+,19?,21-,22+/m0/s1
• InChIKey: MNYBENXVWGLZEJ-ZGNUKRQYSA-N
• XLogP: 0.72
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.47
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid (CID 69122142) is (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid is CO[C@@]12CCC(N[C@@H](CC(=O)O)C(=O)O)C3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5.

What is the InChIKey of (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid?

The InChIKey is MNYBENXVWGLZEJ-ZGNUKRQYSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-24-8-7-21-17-11-3-4-14(25)18(17)31-19(21)12(23-13(20(28)29)10-16(26)27)5-6-22(21,30-2)15(24)9-11/h3-4,12-13,15,19,23,25H,5-10H2,1-2H3,(H,26,27)(H,28,29)/t12?,13-,15+,19?,21-,22+/m0/s1.

What are the key properties of (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid?

(2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid has a molecular weight of 432.47 g/mol, XLogP of 0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioic acid is sourced from PubChem (CID 69122142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).