(2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal

C24H41NO5Si — CID 11316911

IUPAC(2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal
SMILESCO[C@H]([C@H]([C@H]1COC(C)(C)O1)N(C)Cc1ccccc1)[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H41NO5Si/c1-23(2,3)31(8,9)30-19(16-26)22(27-7)21(20-17-28-24(4,5)29-20)25(6)15-18-13-11-10-12-14-18/h10-14,16,19-22H,15,17H2,1-9H3/t19-,20-,21+,22+/m1/s1
InChIKeyQKHCBGOAWDACTB-CZYKHXBRSA-N
MW451.68 g/mol
LogP4.24
Rot. Bonds10

About (2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal

(2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal (PubChem CID 11316911) has the molecular formula C24H41NO5Si and a molecular weight of 451.68 g/mol. Its IUPAC name is (2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal.

Molecular Properties

Compound Name(2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal
PubChem CID11316911
Molecular FormulaC24H41NO5Si
Molecular Weight451.68 g/mol
Exact Mass451.28
IUPAC Name(2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal
SMILESCO[C@H]([C@H]([C@H]1COC(C)(C)O1)N(C)Cc1ccccc1)[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H41NO5Si/c1-23(2,3)31(8,9)30-19(16-26)22(27-7)21(20-17-28-24(4,5)29-20)25(6)15-18-13-11-10-12-14-18/h10-14,16,19-22H,15,17H2,1-9H3/t19-,20-,21+,22+/m1/s1
InChIKeyQKHCBGOAWDACTB-CZYKHXBRSA-N
XLogP4.24
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.68
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde
CID 11114609
methyl (3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11464394
methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11633555
methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14065531
methyl (2R,3R)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 102252150
(E,4S,5S)-4-[benzyl(methyl)amino]-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxypent-2-enal
CID 134836303
methyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134925739
methyl (2S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134996744
methyl (2R)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134996745
(2R)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 135017293
3-[Benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propanoic acid
CID 88640508
tert-butyl N-benzyl-N-[(2R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methoxyoxan-4-yl]carbamate
CID 11049102

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal?
The IUPAC name of (2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal (CID 11316911) is (2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal.
What is the SMILES notation for (2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal?
The canonical SMILES for (2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal is CO[C@H]([C@H]([C@H]1COC(C)(C)O1)N(C)Cc1ccccc1)[C@@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal?
The InChIKey is QKHCBGOAWDACTB-CZYKHXBRSA-N. The full InChI is InChI=1S/C24H41NO5Si/c1-23(2,3)31(8,9)30-19(16-26)22(27-7)21(20-17-28-24(4,5)29-20)25(6)15-18-13-11-10-12-14-18/h10-14,16,19-22H,15,17H2,1-9H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of (2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal?
(2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal has a molecular weight of 451.68 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal is sourced from PubChem (CID 11316911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).