1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene

C36H44NO5P — CID 174961008

IUPAC1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene
SMILESCc1ccccc1COCC(OP(N)(=O)OC(COCc1ccccc1C)[C@H](C)c1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C36H44NO5P/c1-27-15-11-13-21-33(27)23-39-25-35(29(3)31-17-7-5-8-18-31)41-43(37,38)42-36(30(4)32-19-9-6-10-20-32)26-40-24-34-22-14-12-16-28(34)2/h5-22,29-30,35-36H,23-26H2,1-4H3,(H2,37,38)/t29-,30-,35?,36?,43?/m1/s1
InChIKeyJBSJQRAJTOYDJC-UJYMBZNXSA-N
MW601.72 g/mol
LogP8.48
Rot. Bonds16

About 1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene

1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene (PubChem CID 174961008) has the molecular formula C36H44NO5P and a molecular weight of 601.72 g/mol. Its IUPAC name is 1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene
PubChem CID174961008
Molecular FormulaC36H44NO5P
Molecular Weight601.72 g/mol
Exact Mass601.30
IUPAC Name1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene
SMILESCc1ccccc1COCC(OP(N)(=O)OC(COCc1ccccc1C)[C@H](C)c1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C36H44NO5P/c1-27-15-11-13-21-33(27)23-39-25-35(29(3)31-17-7-5-8-18-31)41-43(37,38)42-36(30(4)32-19-9-6-10-20-32)26-40-24-34-22-14-12-16-28(34)2/h5-22,29-30,35-36H,23-26H2,1-4H3,(H2,37,38)/t29-,30-,35?,36?,43?/m1/s1
InChIKeyJBSJQRAJTOYDJC-UJYMBZNXSA-N
XLogP8.48
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.72
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-1-[(2-methylphenyl)methoxy]pentan-2-amine
CID 112500895
(2S)-1-[(2-methylphenyl)methoxy]-3-phenylpropan-2-amine
CID 35753956
[(2S)-1-[(2-methylphenyl)methoxy]-3-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]propan-2-yl]oxyphosphonamidic acid
CID 151736748
ethane;1-(ethoxymethyl)-2-methylbenzene
CID 143583110
1,2-dimethyl-3-(2-methylpropoxymethyl)benzene
CID 122553324
ethane;1-methyl-2-(propoxymethyl)benzene
CID 144908346
2-methoxy-3-phenylbutan-1-amine
CID 66071958
[(2R,3S)-3-methylpentan-2-yl]benzene
CID 142488362
1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 57253473
(2-methylphenyl)methyl 2-amino-4-methylpentanoate
CID 112510029
(2-methylphenyl)methoxy-di(propan-2-yl)azanium
CID 173224071
ethane;(2-methylphenyl)methyl acetate
CID 143177732

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene?
The IUPAC name of 1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene (CID 174961008) is 1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene.
What is the SMILES notation for 1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene?
The canonical SMILES for 1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene is Cc1ccccc1COCC(OP(N)(=O)OC(COCc1ccccc1C)[C@H](C)c1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of 1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene?
The InChIKey is JBSJQRAJTOYDJC-UJYMBZNXSA-N. The full InChI is InChI=1S/C36H44NO5P/c1-27-15-11-13-21-33(27)23-39-25-35(29(3)31-17-7-5-8-18-31)41-43(37,38)42-36(30(4)32-19-9-6-10-20-32)26-40-24-34-22-14-12-16-28(34)2/h5-22,29-30,35-36H,23-26H2,1-4H3,(H2,37,38)/t29-,30-,35?,36?,43?/m1/s1.
What are the key properties of 1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene?
1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene has a molecular weight of 601.72 g/mol, XLogP of 8.48, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2-[amino-[(3R)-1-[(2-methylphenyl)methoxy]-3-phenylbutan-2-yl]oxyphosphoryl]oxy-3-phenylbutoxy]methyl]-2-methylbenzene is sourced from PubChem (CID 174961008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).