2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+)

C22H34MnN3O10P+2 — CID 155766851

About 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+)

2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+) (PubChem CID 155766851) has the molecular formula C22H34MnN3O10P+2 and a molecular weight of 586.44 g/mol. Its IUPAC name is 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+).

Molecular Properties

• Compound Name: 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+)
• PubChem CID: 155766851
• Molecular Formula: C22H34MnN3O10P+2
• Molecular Weight: 586.44 g/mol
• Exact Mass: 586.14
• IUPAC Name: 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+)
• SMILES: CC(C)OP(=O)(O)OCc1ccc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)nc1.[Mn+2]
• InChI: InChI=1S/C22H34N3O10P.Mn/c1-15(2)35-36(32,33)34-14-16-7-8-17(23-9-16)10-24(11-20(26)27)18-5-3-4-6-19(18)25(12-21(28)29)13-22(30)31;/h7-9,15,18-19H,3-6,10-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33);/q;+2/t18-,19?;/m0./s1
• InChIKey: FHRUQLJQCQYSMB-HMEPSURWSA-N
• XLogP: 1.79
• TPSA: 187.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.44
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+)?

The IUPAC name of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+) (CID 155766851) is 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+).

What is the SMILES notation for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+)?

The canonical SMILES for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+) is CC(C)OP(=O)(O)OCc1ccc(CN(CC(=O)O)[C@H]2CCCCC2N(CC(=O)O)CC(=O)O)nc1.[Mn+2].

What is the InChIKey of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+)?

The InChIKey is FHRUQLJQCQYSMB-HMEPSURWSA-N. The full InChI is InChI=1S/C22H34N3O10P.Mn/c1-15(2)35-36(32,33)34-14-16-7-8-17(23-9-16)10-24(11-20(26)27)18-5-3-4-6-19(18)25(12-21(28)29)13-22(30)31;/h7-9,15,18-19H,3-6,10-14H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33);/q;+2/t18-,19?;/m0./s1.

What are the key properties of 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+)?

2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+) has a molecular weight of 586.44 g/mol, XLogP of 1.79, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-[[hydroxy(propan-2-yloxy)phosphoryl]oxymethyl]-2-pyridinyl]methyl]amino]acetic acid;manganese(2+) is sourced from PubChem (CID 155766851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).