(2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

About (2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 71624032) has the molecular formula C27H49NO7Si2 and a molecular weight of 555.86 g/mol. Its IUPAC name is (2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name	(2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID	71624032
Molecular Formula	C27H49NO7Si2
Molecular Weight	555.86 g/mol
Exact Mass	555.30
IUPAC Name	(2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILES	COc1c(O[Si](C)(C)C(C)(C)C)cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1O[Si](C)(C)C(C)(C)C
InChI	InChI=1S/C27H49NO7Si2/c1-25(2,3)33-24(31)28-19(23(29)30)15-18-16-20(34-36(11,12)26(4,5)6)22(32-10)21(17-18)35-37(13,14)27(7,8)9/h16-17,19H,15H2,1-14H3,(H,28,31)(H,29,30)/t19-/m0/s1
InChIKey	TXZQERXLBUMUSZ-IBGZPJMESA-N
XLogP	6.98
TPSA	103.32 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.86
LogP ≤ 5	6.98
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 (2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 71624032) is (2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1c(O[Si](C)(C)C(C)(C)C)cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is TXZQERXLBUMUSZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H49NO7Si2/c1-25(2,3)33-24(31)28-19(23(29)30)15-18-16-20(34-36(11,12)26(4,5)6)22(32-10)21(17-18)35-37(13,14)27(7,8)9/h16-17,19H,15H2,1-14H3,(H,28,31)(H,29,30)/t19-/m0/s1.

What are the key properties of (2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 555.86 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 71624032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).