(2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid

C27H47NO5Si — CID 154445818

IUPAC(2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid
SMILESCC(C)C[C@@](N)(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H47NO5Si/c1-19(2)17-27(28,24(30)31)18-22(33-34(9,10)26(6,7)8)21(23(29)32-25(3,4)5)16-20-14-12-11-13-15-20/h11-15,19,21-22H,16-18,28H2,1-10H3,(H,30,31)/t21-,22-,27+/m0/s1
InChIKeyJQRMYSSCHASIOD-BCQCSXDESA-N
MW493.76 g/mol
LogP5.80
Rot. Bonds11

About (2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid

(2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid (PubChem CID 154445818) has the molecular formula C27H47NO5Si and a molecular weight of 493.76 g/mol. Its IUPAC name is (2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid
PubChem CID154445818
Molecular FormulaC27H47NO5Si
Molecular Weight493.76 g/mol
Exact Mass493.32
IUPAC Name(2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid
SMILESCC(C)C[C@@](N)(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H47NO5Si/c1-19(2)17-27(28,24(30)31)18-22(33-34(9,10)26(6,7)8)21(23(29)32-25(3,4)5)16-20-14-12-11-13-15-20/h11-15,19,21-22H,16-18,28H2,1-10H3,(H,30,31)/t21-,22-,27+/m0/s1
InChIKeyJQRMYSSCHASIOD-BCQCSXDESA-N
XLogP5.80
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.76
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 70057588
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 10069177
tert-butyl-dimethyl-[(2R)-1-phenylpropan-2-yl]oxysilane
CID 59920354
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate
CID 59653341
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate
CID 173341971
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid?
The IUPAC name of (2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid (CID 154445818) is (2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid.
What is the SMILES notation for (2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid?
The canonical SMILES for (2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid is CC(C)C[C@@](N)(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid?
The InChIKey is JQRMYSSCHASIOD-BCQCSXDESA-N. The full InChI is InChI=1S/C27H47NO5Si/c1-19(2)17-27(28,24(30)31)18-22(33-34(9,10)26(6,7)8)21(23(29)32-25(3,4)5)16-20-14-12-11-13-15-20/h11-15,19,21-22H,16-18,28H2,1-10H3,(H,30,31)/t21-,22-,27+/m0/s1.
What are the key properties of (2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid?
(2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid has a molecular weight of 493.76 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid is sourced from PubChem (CID 154445818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).