tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate

C31H49NO3Si — CID 10436419

IUPACtert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H49NO3Si/c1-24(23-34-36(9,10)31(6,7)8)28(21-29(33)35-30(3,4)5)32(22-26-17-13-11-14-18-26)25(2)27-19-15-12-16-20-27/h11-20,24-25,28H,21-23H2,1-10H3/t24-,25+,28-/m0/s1
InChIKeyCEIJAUSNSDEUDW-OARDWFSCSA-N
MW511.82 g/mol
LogP8.01
Rot. Bonds11

About tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate

tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate (PubChem CID 10436419) has the molecular formula C31H49NO3Si and a molecular weight of 511.82 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
PubChem CID10436419
Molecular FormulaC31H49NO3Si
Molecular Weight511.82 g/mol
Exact Mass511.35
IUPAC Nametert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H49NO3Si/c1-24(23-34-36(9,10)31(6,7)8)28(21-29(33)35-30(3,4)5)32(22-26-17-13-11-14-18-26)25(2)27-19-15-12-16-20-27/h11-20,24-25,28H,21-23H2,1-10H3/t24-,25+,28-/m0/s1
InChIKeyCEIJAUSNSDEUDW-OARDWFSCSA-N
XLogP8.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.82
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate with MolForge

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Related Compounds

2S,3S,alphaS-tert-butyl-3-(benzyl(1-phenylethyl)amino)-5-(tert-butyldimethylsilyloxy)-2-fluoropentanoate
CID 49841734
tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate
CID 135064651
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
CID 10716471
cis-tert-butyl (1R,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10407376
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
(2-(tert-butyldimethylsilyloxy)ethyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid tert-butyl ester
CID 86719752
Butanoic acid, 3-(dibenzylamino)-, ethyl ester
CID 614165
tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate
CID 11176148
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate
CID 11255822
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
CID 50936683
tert-butyl (3R)-3-[benzyl(trimethylsilyl)amino]-3-phenylpropanoate
CID 101235684
tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate
CID 101242018

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate?
The IUPAC name of tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate (CID 10436419) is tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate?
The canonical SMILES for tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate?
The InChIKey is CEIJAUSNSDEUDW-OARDWFSCSA-N. The full InChI is InChI=1S/C31H49NO3Si/c1-24(23-34-36(9,10)31(6,7)8)28(21-29(33)35-30(3,4)5)32(22-26-17-13-11-14-18-26)25(2)27-19-15-12-16-20-27/h11-20,24-25,28H,21-23H2,1-10H3/t24-,25+,28-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate?
tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate has a molecular weight of 511.82 g/mol, XLogP of 8.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate is sourced from PubChem (CID 10436419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).