methyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate

C20H35NO3Si — CID 10785078

IUPACmethyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESCOC(=O)[C@@H]([C@@H](C)NCc1ccccc1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H35NO3Si/c1-15(21-14-17-12-10-9-11-13-17)18(19(22)23-6)16(2)24-25(7,8)20(3,4)5/h9-13,15-16,18,21H,14H2,1-8H3/t15-,16-,18+/m1/s1
InChIKeyXPRXKGWMNILLAV-NUJGCVRESA-N
MW365.59 g/mol
LogP4.36
Rot. Bonds8

About methyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate

methyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate (PubChem CID 10785078) has the molecular formula C20H35NO3Si and a molecular weight of 365.59 g/mol. Its IUPAC name is methyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
PubChem CID10785078
Molecular FormulaC20H35NO3Si
Molecular Weight365.59 g/mol
Exact Mass365.24
IUPAC Namemethyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESCOC(=O)[C@@H]([C@@H](C)NCc1ccccc1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H35NO3Si/c1-15(21-14-17-12-10-9-11-13-17)18(19(22)23-6)16(2)24-25(7,8)20(3,4)5/h9-13,15-16,18,21H,14H2,1-8H3/t15-,16-,18+/m1/s1
InChIKeyXPRXKGWMNILLAV-NUJGCVRESA-N
XLogP4.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(benzylamino)butanoate
CID 13416927
methyl N-benzyl-O-[tert-butyl(dimethyl)silyl]-D-serinate
CID 15456533
Ethyl (s)-3-(benzylamino)-butanoate
CID 36689912
Methyl 2-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 12185608
Methyl 2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 13943725
Methyl 2-[(benzylamino)methyl]-3-hydroxybutanoate
CID 14022814
tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate
CID 11438905
tert-butyl (E,3R)-3-(benzylamino)hex-4-enoate
CID 11737449
(2S)-N-[(1R)-1-phenylethyl]-2-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]hexanamide
CID 11750809
propan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate
CID 15743132
[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate
CID 53341640
[(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-1-phenylethyl]amino]hex-4-enyl] acetate
CID 53344025

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The IUPAC name of methyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate (CID 10785078) is methyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate.
What is the SMILES notation for methyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The canonical SMILES for methyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate is COC(=O)[C@@H]([C@@H](C)NCc1ccccc1)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The InChIKey is XPRXKGWMNILLAV-NUJGCVRESA-N. The full InChI is InChI=1S/C20H35NO3Si/c1-15(21-14-17-12-10-9-11-13-17)18(19(22)23-6)16(2)24-25(7,8)20(3,4)5/h9-13,15-16,18,21H,14H2,1-8H3/t15-,16-,18+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
methyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate has a molecular weight of 365.59 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[(1R)-1-(benzylamino)ethyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate is sourced from PubChem (CID 10785078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).