methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate

C18H31NO3Si2 — CID 10546821

IUPACmethyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate
SMILESCOC(=O)[C@@H]([C@@H](C(=O)NCc1ccccc1)[Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C18H31NO3Si2/c1-22-18(21)16(24(5,6)7)15(23(2,3)4)17(20)19-13-14-11-9-8-10-12-14/h8-12,15-16H,13H2,1-7H3,(H,19,20)/t15-,16+/m0/s1
InChIKeyHFSOARVFXRIUQN-JKSUJKDBSA-N
MW365.62 g/mol
LogP3.89
Rot. Bonds7

About methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate

methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate (PubChem CID 10546821) has the molecular formula C18H31NO3Si2 and a molecular weight of 365.62 g/mol. Its IUPAC name is methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate
PubChem CID10546821
Molecular FormulaC18H31NO3Si2
Molecular Weight365.62 g/mol
Exact Mass365.18
IUPAC Namemethyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate
SMILESCOC(=O)[C@@H]([C@@H](C(=O)NCc1ccccc1)[Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C18H31NO3Si2/c1-22-18(21)16(24(5,6)7)15(23(2,3)4)17(20)19-13-14-11-9-8-10-12-14/h8-12,15-16H,13H2,1-7H3,(H,19,20)/t15-,16+/m0/s1
InChIKeyHFSOARVFXRIUQN-JKSUJKDBSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.62
LogP ≤ 53.89
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

methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate
CID 121013025
N'-benzyl-2-phenylpropanediamide
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2,3-diamino-N-benzylbutanamide
CID 143155055
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
N-benzyl-2-methylpropanamide;methane
CID 160760567
(2S,3S)-3-amino-N-benzyl-2-hydroxybutanamide
CID 71428233
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
dimethyl 2-(benzylamino)propanedioate
CID 562185
(2S)-N-benzyl-2-hydroxy-4-methylpentanamide
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(2S,3R)-N-benzyl-3-hydrazinyl-2-hydroxybutanamide
CID 71428235

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate?
The IUPAC name of methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate (CID 10546821) is methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate.
What is the SMILES notation for methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate?
The canonical SMILES for methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate is COC(=O)[C@@H]([C@@H](C(=O)NCc1ccccc1)[Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate?
The InChIKey is HFSOARVFXRIUQN-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H31NO3Si2/c1-22-18(21)16(24(5,6)7)15(23(2,3)4)17(20)19-13-14-11-9-8-10-12-14/h8-12,15-16H,13H2,1-7H3,(H,19,20)/t15-,16+/m0/s1.
What are the key properties of methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate?
methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate has a molecular weight of 365.62 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate is sourced from PubChem (CID 10546821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).