(2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid

C21H39NO4Si2 — CID 11811969

IUPAC(2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C[C@H](N)C(=O)O)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39NO4Si2/c1-20(2,3)27(7,8)25-17-12-11-15(13-16(22)19(23)24)14-18(17)26-28(9,10)21(4,5)6/h11-12,14,16H,13,22H2,1-10H3,(H,23,24)/t16-/m0/s1
InChIKeyZKVCFGDFWKZKAS-INIZCTEOSA-N
MW425.72 g/mol
LogP5.41
Rot. Bonds7

About (2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid

(2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid (PubChem CID 11811969) has the molecular formula C21H39NO4Si2 and a molecular weight of 425.72 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid
PubChem CID11811969
Molecular FormulaC21H39NO4Si2
Molecular Weight425.72 g/mol
Exact Mass425.24
IUPAC Name(2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C[C@H](N)C(=O)O)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39NO4Si2/c1-20(2,3)27(7,8)25-17-12-11-15(13-16(22)19(23)24)14-18(17)26-28(9,10)21(4,5)6/h11-12,14,16H,13,22H2,1-10H3,(H,23,24)/t16-/m0/s1
InChIKeyZKVCFGDFWKZKAS-INIZCTEOSA-N
XLogP5.41
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.72
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid (CID 11811969) is (2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid is CC(C)(C)[Si](C)(C)Oc1ccc(C[C@H](N)C(=O)O)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid?
The InChIKey is ZKVCFGDFWKZKAS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H39NO4Si2/c1-20(2,3)27(7,8)25-17-12-11-15(13-16(22)19(23)24)14-18(17)26-28(9,10)21(4,5)6/h11-12,14,16H,13,22H2,1-10H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid?
(2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid has a molecular weight of 425.72 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 11811969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).