[di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate

C21H37NO2Si — CID 155614627

IUPAC[di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate
SMILESCCC(C)[Si](OC(=O)[C@@H](N)Cc1ccccc1)(C(C)CC)C(C)(C)C
InChIInChI=1S/C21H37NO2Si/c1-8-16(3)25(17(4)9-2,21(5,6)7)24-20(23)19(22)15-18-13-11-10-12-14-18/h10-14,16-17,19H,8-9,15,22H2,1-7H3/t16?,17?,19-,25?/m0/s1
InChIKeyYVQXLKSVBHWHIL-PWQGACMJSA-N
MW363.62 g/mol
LogP5.45
Rot. Bonds8

About [di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate

[di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate (PubChem CID 155614627) has the molecular formula C21H37NO2Si and a molecular weight of 363.62 g/mol. Its IUPAC name is [di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate
PubChem CID155614627
Molecular FormulaC21H37NO2Si
Molecular Weight363.62 g/mol
Exact Mass363.26
IUPAC Name[di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate
SMILESCCC(C)[Si](OC(=O)[C@@H](N)Cc1ccccc1)(C(C)CC)C(C)(C)C
InChIInChI=1S/C21H37NO2Si/c1-8-16(3)25(17(4)9-2,21(5,6)7)24-20(23)19(22)15-18-13-11-10-12-14-18/h10-14,16-17,19H,8-9,15,22H2,1-7H3/t16?,17?,19-,25?/m0/s1
InChIKeyYVQXLKSVBHWHIL-PWQGACMJSA-N
XLogP5.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[ditert-butyl(phenyl)silyl] (2S)-2-amino-3-phenylpropanoate
CID 155614684
CID 175525029
CID 175525029
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-ethylbutyl (2R)-2-amino-3-phenylpropanoate
CID 114208438
[[(2S)-2-amino-3-phenylpropanoyl]oxy-dimethylstannyl] (2S)-2-amino-3-phenylpropanoate
CID 124629701
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
(2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione
CID 57124775
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
(2R,3R)-2-amino-3-methylpentanoic acid;(2R)-2-amino-3-phenylpropanoic acid
CID 67068667
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
4-amino-5-phenylpentane-2,3-dione
CID 20504562
2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride
CID 141457481

Frequently Asked Questions

What is the IUPAC name of [di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of [di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate (CID 155614627) is [di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for [di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for [di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate is CCC(C)[Si](OC(=O)[C@@H](N)Cc1ccccc1)(C(C)CC)C(C)(C)C.
What is the InChIKey of [di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate?
The InChIKey is YVQXLKSVBHWHIL-PWQGACMJSA-N. The full InChI is InChI=1S/C21H37NO2Si/c1-8-16(3)25(17(4)9-2,21(5,6)7)24-20(23)19(22)15-18-13-11-10-12-14-18/h10-14,16-17,19H,8-9,15,22H2,1-7H3/t16?,17?,19-,25?/m0/s1.
What are the key properties of [di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate?
[di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate has a molecular weight of 363.62 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [di(butan-2-yl)-tert-butylsilyl] (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 155614627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).