2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid

About 2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid

2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid (PubChem CID 69288532) has the molecular formula C35H50N2O6SSi and a molecular weight of 654.95 g/mol. Its IUPAC name is 2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid.

Molecular Properties

Compound Name	2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid
PubChem CID	69288532
Molecular Formula	C35H50N2O6SSi
Molecular Weight	654.95 g/mol
Exact Mass	654.32
IUPAC Name	2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid
SMILES	CC(C(=O)O)c1cccc(CC(C)(C)NC[C@@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)c1
InChI	InChI=1S/C35H50N2O6SSi/c1-25(33(38)39)28-17-13-16-27(20-28)22-35(5,6)36-23-32(43-45(8,9)34(2,3)4)29-18-19-31(30(21-29)37-44(7,40)41)42-24-26-14-11-10-12-15-26/h10-21,25,32,36-37H,22-24H2,1-9H3,(H,38,39)/t25?,32-/m1/s1
InChIKey	DESZIFCLZMVDBG-YNKGCYCKSA-N
XLogP	7.50
TPSA	113.96 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	15
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.95
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
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 2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid?

The IUPAC name of 2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid (CID 69288532) is 2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid?

The canonical SMILES for 2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid is CC(C(=O)O)c1cccc(CC(C)(C)NC[C@@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)c1.

What is the InChIKey of 2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid?

The InChIKey is DESZIFCLZMVDBG-YNKGCYCKSA-N. The full InChI is InChI=1S/C35H50N2O6SSi/c1-25(33(38)39)28-17-13-16-27(20-28)22-35(5,6)36-23-32(43-45(8,9)34(2,3)4)29-18-19-31(30(21-29)37-44(7,40)41)42-24-26-14-11-10-12-15-26/h10-21,25,32,36-37H,22-24H2,1-9H3,(H,38,39)/t25?,32-/m1/s1.

What are the key properties of 2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid?

2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid has a molecular weight of 654.95 g/mol, XLogP of 7.50, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid is sourced from PubChem (CID 69288532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).