methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate

About methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate

methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate (PubChem CID 68976934) has the molecular formula C35H49NO5Si and a molecular weight of 591.87 g/mol. Its IUPAC name is methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate.

Molecular Properties

Compound Name	methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate
PubChem CID	68976934
Molecular Formula	C35H49NO5Si
Molecular Weight	591.87 g/mol
Exact Mass	591.34
IUPAC Name	methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate
SMILES	COC(=O)CCc1cccc(C[C@@H](C)NC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c(CO)c2)c1
InChI	InChI=1S/C35H49NO5Si/c1-26(20-29-15-11-14-27(21-29)16-19-34(38)39-5)36-23-33(41-42(6,7)35(2,3)4)30-17-18-32(31(22-30)24-37)40-25-28-12-9-8-10-13-28/h8-15,17-18,21-22,26,33,36-37H,16,19-20,23-25H2,1-7H3/t26-,33+/m1/s1
InChIKey	XAQUAQUFCYKWJM-NYFMKLKXSA-N
XLogP	7.15
TPSA	77.02 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	15
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.87
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate?

The IUPAC name of methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate (CID 68976934) is methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate?

The canonical SMILES for methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate is COC(=O)CCc1cccc(C[C@@H](C)NC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c(CO)c2)c1.

What is the InChIKey of methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate?

The InChIKey is XAQUAQUFCYKWJM-NYFMKLKXSA-N. The full InChI is InChI=1S/C35H49NO5Si/c1-26(20-29-15-11-14-27(21-29)16-19-34(38)39-5)36-23-33(41-42(6,7)35(2,3)4)30-17-18-32(31(22-30)24-37)40-25-28-12-9-8-10-13-28/h8-15,17-18,21-22,26,33,36-37H,16,19-20,23-25H2,1-7H3/t26-,33+/m1/s1.

What are the key properties of methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate?

methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate has a molecular weight of 591.87 g/mol, XLogP of 7.15, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]propyl]phenyl]propanoate is sourced from PubChem (CID 68976934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).