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

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

2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]butanoic acid (PubChem CID 69025949) has the molecular formula C36H51NO5Si and a molecular weight of 605.89 g/mol. Its IUPAC name is 2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]butanoic acid.

Molecular Properties

Compound Name	2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]butanoic acid
PubChem CID	69025949
Molecular Formula	C36H51NO5Si
Molecular Weight	605.89 g/mol
Exact Mass	605.35
IUPAC Name	2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]butanoic acid
SMILES	CCC(C(=O)O)c1cccc(CC(C)(C)NC[C@@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c(CO)c2)c1
InChI	InChI=1S/C36H51NO5Si/c1-9-31(34(39)40)28-17-13-16-27(20-28)22-36(5,6)37-23-33(42-43(7,8)35(2,3)4)29-18-19-32(30(21-29)24-38)41-25-26-14-11-10-12-15-26/h10-21,31,33,37-38H,9,22-25H2,1-8H3,(H,39,40)/t31?,33-/m1/s1
InChIKey	BAWNLNCRRQIVCN-NFCCVXSLSA-N
XLogP	8.01
TPSA	88.02 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	15
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.89
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]butanoic acid?

The IUPAC name of 2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]butanoic acid (CID 69025949) is 2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]butanoic acid.

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

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

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

The InChIKey is BAWNLNCRRQIVCN-NFCCVXSLSA-N. The full InChI is InChI=1S/C36H51NO5Si/c1-9-31(34(39)40)28-17-13-16-27(20-28)22-36(5,6)37-23-33(42-43(7,8)35(2,3)4)29-18-19-32(30(21-29)24-38)41-25-26-14-11-10-12-15-26/h10-21,31,33,37-38H,9,22-25H2,1-8H3,(H,39,40)/t31?,33-/m1/s1.

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

2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]butanoic acid has a molecular weight of 605.89 g/mol, XLogP of 8.01, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]butanoic acid is sourced from PubChem (CID 69025949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).