methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate

C25H37NO4Si — CID 134949512

IUPACmethyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate
SMILESCOC(=O)[C@@H](NC(c1ccccc1)c1ccccc1)[C@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H37NO4Si/c1-18(30-31(6,7)25(2,3)4)23(27)22(24(28)29-5)26-21(19-14-10-8-11-15-19)20-16-12-9-13-17-20/h8-18,21-23,26-27H,1-7H3/t18-,22-,23+/m0/s1
InChIKeyPZSYJDXBBGOWQX-OFAXGOBFSA-N
MW443.66 g/mol
LogP4.68
Rot. Bonds9

About methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate

methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate (PubChem CID 134949512) has the molecular formula C25H37NO4Si and a molecular weight of 443.66 g/mol. Its IUPAC name is methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate
PubChem CID134949512
Molecular FormulaC25H37NO4Si
Molecular Weight443.66 g/mol
Exact Mass443.25
IUPAC Namemethyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate
SMILESCOC(=O)[C@@H](NC(c1ccccc1)c1ccccc1)[C@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H37NO4Si/c1-18(30-31(6,7)25(2,3)4)23(27)22(24(28)29-5)26-21(19-14-10-8-11-15-19)20-16-12-9-13-17-20/h8-18,21-23,26-27H,1-7H3/t18-,22-,23+/m0/s1
InChIKeyPZSYJDXBBGOWQX-OFAXGOBFSA-N
XLogP4.68
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(benzhydrylamino)-3-hydroxypropanoate
CID 85353682
methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate
CID 24754732
methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate
CID 134949508
methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate
CID 134949509
methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate
CID 134949510
methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxyhept-6-enoate
CID 134949511
methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate
CID 134966687
methyl (2S,3S,4R)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate
CID 134966763
Methyl 2-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 85169933
(2R,3S)-3-hydroxy-5-phenyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
CID 57827889
(2S,3R)-3-hydroxy-5-phenyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
CID 57827894
methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate
CID 59698057

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate?
The IUPAC name of methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate (CID 134949512) is methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate.
What is the SMILES notation for methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate?
The canonical SMILES for methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate is COC(=O)[C@@H](NC(c1ccccc1)c1ccccc1)[C@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate?
The InChIKey is PZSYJDXBBGOWQX-OFAXGOBFSA-N. The full InChI is InChI=1S/C25H37NO4Si/c1-18(30-31(6,7)25(2,3)4)23(27)22(24(28)29-5)26-21(19-14-10-8-11-15-19)20-16-12-9-13-17-20/h8-18,21-23,26-27H,1-7H3/t18-,22-,23+/m0/s1.
What are the key properties of methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate?
methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate has a molecular weight of 443.66 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-2-(benzhydrylamino)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypentanoate is sourced from PubChem (CID 134949512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).