[(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate

C29H35N2O8+ — CID 170226744

About [(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate

[(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate (PubChem CID 170226744) has the molecular formula C29H35N2O8+ and a molecular weight of 539.61 g/mol. Its IUPAC name is [(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate
• PubChem CID: 170226744
• Molecular Formula: C29H35N2O8+
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.24
• IUPAC Name: [(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate
• SMILES: COc1cc(C(c2ccc(C)c(OC)c2)[C@H](C)OC(=O)[C@H](C)NC(=O)c2c(O)c(OC)cc[n+]2O)ccc1C
• InChI: InChI=1S/C29H34N2O8/c1-16-8-10-20(14-23(16)37-6)25(21-11-9-17(2)24(15-21)38-7)19(4)39-29(34)18(3)30-28(33)26-27(32)22(36-5)12-13-31(26)35/h8-15,18-19,25H,1-7H3,(H2-,30,32,33,35)/p+1/t18-,19-/m0/s1
• InChIKey: RKRHUCZTVXOFPG-OALUTQOASA-O
• XLogP: 3.44
• TPSA: 127.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate?

The IUPAC name of [(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate (CID 170226744) is [(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate.

What is the SMILES notation for [(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate?

The canonical SMILES for [(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate is COc1cc(C(c2ccc(C)c(OC)c2)[C@H](C)OC(=O)[C@H](C)NC(=O)c2c(O)c(OC)cc[n+]2O)ccc1C.

What is the InChIKey of [(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate?

The InChIKey is RKRHUCZTVXOFPG-OALUTQOASA-O. The full InChI is InChI=1S/C29H34N2O8/c1-16-8-10-20(14-23(16)37-6)25(21-11-9-17(2)24(15-21)38-7)19(4)39-29(34)18(3)30-28(33)26-27(32)22(36-5)12-13-31(26)35/h8-15,18-19,25H,1-7H3,(H2-,30,32,33,35)/p+1/t18-,19-/m0/s1.

What are the key properties of [(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate?

[(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate has a molecular weight of 539.61 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate is sourced from PubChem (CID 170226744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).