tert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate

C37H43NO4 — CID 10650616

IUPACtert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate
SMILESC[C@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](NCc1ccccc1)[C@H](C(=O)OC(C)(C)C)[C@@H](C)O
InChIInChI=1S/C37H43NO4/c1-27(39)33(35(40)42-36(3,4)5)34(38-26-29-18-10-6-11-19-29)28(2)41-37(30-20-12-7-13-21-30,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h6-25,27-28,33-34,38-39H,26H2,1-5H3/t27-,28+,33-,34-/m1/s1
InChIKeyYYHMGHWABIZNFT-XWXJLYGMSA-N
MW565.75 g/mol
LogP6.88
Rot. Bonds12

About tert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate

tert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate (PubChem CID 10650616) has the molecular formula C37H43NO4 and a molecular weight of 565.75 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate
PubChem CID10650616
Molecular FormulaC37H43NO4
Molecular Weight565.75 g/mol
Exact Mass565.32
IUPAC Nametert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate
SMILESC[C@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](NCc1ccccc1)[C@H](C(=O)OC(C)(C)C)[C@@H](C)O
InChIInChI=1S/C37H43NO4/c1-27(39)33(35(40)42-36(3,4)5)34(38-26-29-18-10-6-11-19-29)28(2)41-37(30-20-12-7-13-21-30,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h6-25,27-28,33-34,38-39H,26H2,1-5H3/t27-,28+,33-,34-/m1/s1
InChIKeyYYHMGHWABIZNFT-XWXJLYGMSA-N
XLogP6.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.75
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate
CID 11114188
tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate
CID 175893228
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl (2R)-4-(benzylamino)-2-methylbutanoate
CID 134965842
tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
CID 102379046
methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126455592
tert-butyl 2-(benzylamino)decanoate
CID 162010682
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl 2-amino-3-trityloxypropanoate
CID 68760349
tert-butyl 2-[(4-ethylphenyl)methylamino]propanoate
CID 70950358
tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 10069177
tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate
CID 10599023

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate?
The IUPAC name of tert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate (CID 10650616) is tert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate.
What is the SMILES notation for tert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate?
The canonical SMILES for tert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate is C[C@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](NCc1ccccc1)[C@H](C(=O)OC(C)(C)C)[C@@H](C)O.
What is the InChIKey of tert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate?
The InChIKey is YYHMGHWABIZNFT-XWXJLYGMSA-N. The full InChI is InChI=1S/C37H43NO4/c1-27(39)33(35(40)42-36(3,4)5)34(38-26-29-18-10-6-11-19-29)28(2)41-37(30-20-12-7-13-21-30,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h6-25,27-28,33-34,38-39H,26H2,1-5H3/t27-,28+,33-,34-/m1/s1.
What are the key properties of tert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate?
tert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate has a molecular weight of 565.75 g/mol, XLogP of 6.88, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S)-3-(benzylamino)-2-[(1R)-1-hydroxyethyl]-4-trityloxypentanoate is sourced from PubChem (CID 10650616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).