methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate

C45H49NO8 — CID 167395669

IUPACmethyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate
SMILESCOC(=O)CN(C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C45H49NO8/c1-35(50-30-36-18-8-3-9-19-36)43(52-32-38-22-12-5-13-23-38)44(53-33-39-24-14-6-15-25-39)41(51-31-37-20-10-4-11-21-37)28-46(29-42(47)49-2)45(48)54-34-40-26-16-7-17-27-40/h3-27,35,41,43-44H,28-34H2,1-2H3/t35-,41-,43-,44-/m0/s1
InChIKeyUOZYQTGYDNGTRT-JIXAVYTESA-N
MW731.89 g/mol
LogP8.16
Rot. Bonds21

About methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate

methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate (PubChem CID 167395669) has the molecular formula C45H49NO8 and a molecular weight of 731.89 g/mol. Its IUPAC name is methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate
PubChem CID167395669
Molecular FormulaC45H49NO8
Molecular Weight731.89 g/mol
Exact Mass731.35
IUPAC Namemethyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate
SMILESCOC(=O)CN(C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C45H49NO8/c1-35(50-30-36-18-8-3-9-19-36)43(52-32-38-22-12-5-13-23-38)44(53-33-39-24-14-6-15-25-39)41(51-31-37-20-10-4-11-21-37)28-46(29-42(47)49-2)45(48)54-34-40-26-16-7-17-27-40/h3-27,35,41,43-44H,28-34H2,1-2H3/t35-,41-,43-,44-/m0/s1
InChIKeyUOZYQTGYDNGTRT-JIXAVYTESA-N
XLogP8.16
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.89
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate with MolForge

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Related Compounds

2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid
CID 167395609
methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate
CID 11645787
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
(3S,4S,5S)-5-hydroxy-1-phenyl-3,4-bis(phenylmethoxy)hexan-1-one
CID 10024186
[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate
CID 167144850
methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate
CID 61163965
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211
methyl (2R,3S,4S)-2-hydroxy-3,4-bis(phenylmethoxy)hexanoate
CID 10737104
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386

Frequently Asked Questions

What is the IUPAC name of methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate?
The IUPAC name of methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate (CID 167395669) is methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate.
What is the SMILES notation for methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate?
The canonical SMILES for methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate is COC(=O)CN(C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate?
The InChIKey is UOZYQTGYDNGTRT-JIXAVYTESA-N. The full InChI is InChI=1S/C45H49NO8/c1-35(50-30-36-18-8-3-9-19-36)43(52-32-38-22-12-5-13-23-38)44(53-33-39-24-14-6-15-25-39)41(51-31-37-20-10-4-11-21-37)28-46(29-42(47)49-2)45(48)54-34-40-26-16-7-17-27-40/h3-27,35,41,43-44H,28-34H2,1-2H3/t35-,41-,43-,44-/m0/s1.
What are the key properties of methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate?
methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate has a molecular weight of 731.89 g/mol, XLogP of 8.16, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate is sourced from PubChem (CID 167395669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).