2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid

C30H46NO7P — CID 175097684

About 2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid

2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid (PubChem CID 175097684) has the molecular formula C30H46NO7P and a molecular weight of 563.67 g/mol. Its IUPAC name is 2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid
• PubChem CID: 175097684
• Molecular Formula: C30H46NO7P
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.30
• IUPAC Name: 2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid
• SMILES: COCP(=O)(NC(C)C(=O)O)OCOc1c(C(C)C)cc(-c2cc(C(C)C)c(O)c(C(C)C)c2)cc1C(C)C
• InChI: InChI=1S/C30H46NO7P/c1-17(2)24-11-22(12-25(18(3)4)28(24)32)23-13-26(19(5)6)29(27(14-23)20(7)8)37-15-38-39(35,16-36-10)31-21(9)30(33)34/h11-14,17-21,32H,15-16H2,1-10H3,(H,31,35)(H,33,34)
• InChIKey: TVHJTXCTCMGKCF-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid?

The IUPAC name of 2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid (CID 175097684) is 2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid.

What is the SMILES notation for 2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid?

The canonical SMILES for 2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid is COCP(=O)(NC(C)C(=O)O)OCOc1c(C(C)C)cc(-c2cc(C(C)C)c(O)c(C(C)C)c2)cc1C(C)C.

What is the InChIKey of 2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid?

The InChIKey is TVHJTXCTCMGKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46NO7P/c1-17(2)24-11-22(12-25(18(3)4)28(24)32)23-13-26(19(5)6)29(27(14-23)20(7)8)37-15-38-39(35,16-36-10)31-21(9)30(33)34/h11-14,17-21,32H,15-16H2,1-10H3,(H,31,35)(H,33,34).

What are the key properties of 2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid?

2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid has a molecular weight of 563.67 g/mol, XLogP of 7.77, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy-(methoxymethyl)phosphoryl]amino]propanoic acid is sourced from PubChem (CID 175097684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).