tert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate

C25H37NO2Si — CID 163626515

IUPACtert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate
SMILESCCCC[Si@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C25H37NO2Si/c1-6-7-18-29(20-24(27)28-25(3,4)5)26(19-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23/h8-17,21,29H,6-7,18-20H2,1-5H3/t21-,29-/m0/s1
InChIKeyHSMNWJOMCZNJEO-LGGPFLRQSA-N
MW411.66 g/mol
LogP6.12
Rot. Bonds10

About tert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate

tert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate (PubChem CID 163626515) has the molecular formula C25H37NO2Si and a molecular weight of 411.66 g/mol. Its IUPAC name is tert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate
PubChem CID163626515
Molecular FormulaC25H37NO2Si
Molecular Weight411.66 g/mol
Exact Mass411.26
IUPAC Nametert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate
SMILESCCCC[Si@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C25H37NO2Si/c1-6-7-18-29(20-24(27)28-25(3,4)5)26(19-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23/h8-17,21,29H,6-7,18-20H2,1-5H3/t21-,29-/m0/s1
InChIKeyHSMNWJOMCZNJEO-LGGPFLRQSA-N
XLogP6.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.66
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate
CID 174971253
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate
CID 140586958
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 24745405
tert-butyl 3-[benzyl(propan-2-yl)amino]propanoate
CID 115590839
tert-butyl (4S,5S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 10959952
tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate
CID 10596976
(E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol
CID 10364549
tert-butyl (4S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 22868419

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate?
The IUPAC name of tert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate (CID 163626515) is tert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate.
What is the SMILES notation for tert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate?
The canonical SMILES for tert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate is CCCC[Si@@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate?
The InChIKey is HSMNWJOMCZNJEO-LGGPFLRQSA-N. The full InChI is InChI=1S/C25H37NO2Si/c1-6-7-18-29(20-24(27)28-25(3,4)5)26(19-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23/h8-17,21,29H,6-7,18-20H2,1-5H3/t21-,29-/m0/s1.
What are the key properties of tert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate?
tert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate has a molecular weight of 411.66 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[benzyl-[(1S)-1-phenylethyl]amino]-butylsilyl]acetate is sourced from PubChem (CID 163626515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).