propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride

C30H48ClN2O6P — CID 174884533

About propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride

propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride (PubChem CID 174884533) has the molecular formula C30H48ClN2O6P and a molecular weight of 599.15 g/mol. Its IUPAC name is propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride
• PubChem CID: 174884533
• Molecular Formula: C30H48ClN2O6P
• Molecular Weight: 599.15 g/mol
• Exact Mass: 598.29
• IUPAC Name: propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride
• SMILES: COCP(=O)(NC(C)C(=O)OC(C)C)Oc1ccc(CO)cc1C(CCN(C(C)C)C(C)C)c1ccccc1.Cl
• InChI: InChI=1S/C30H47N2O6P.ClH/c1-21(2)32(22(3)4)17-16-27(26-12-10-9-11-13-26)28-18-25(19-33)14-15-29(28)38-39(35,20-36-8)31-24(7)30(34)37-23(5)6;/h9-15,18,21-24,27,33H,16-17,19-20H2,1-8H3,(H,31,35);1H
• InChIKey: KYBRDESMUFHZLR-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.15
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride?

The IUPAC name of propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride (CID 174884533) is propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride.

What is the SMILES notation for propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride?

The canonical SMILES for propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride is COCP(=O)(NC(C)C(=O)OC(C)C)Oc1ccc(CO)cc1C(CCN(C(C)C)C(C)C)c1ccccc1.Cl.

What is the InChIKey of propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride?

The InChIKey is KYBRDESMUFHZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N2O6P.ClH/c1-21(2)32(22(3)4)17-16-27(26-12-10-9-11-13-26)28-18-25(19-33)14-15-29(28)38-39(35,20-36-8)31-24(7)30(34)37-23(5)6;/h9-15,18,21-24,27,33H,16-17,19-20H2,1-8H3,(H,31,35);1H.

What are the key properties of propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride?

propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride has a molecular weight of 599.15 g/mol, XLogP of 6.35, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride is sourced from PubChem (CID 174884533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).