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

C44H47NO8 — CID 167395609

IUPAC2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid
SMILESC[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CN(CC(=O)O)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C44H47NO8/c1-34(49-29-35-17-7-2-8-18-35)42(51-31-37-21-11-4-12-22-37)43(52-32-38-23-13-5-14-24-38)40(50-30-36-19-9-3-10-20-36)27-45(28-41(46)47)44(48)53-33-39-25-15-6-16-26-39/h2-26,34,40,42-43H,27-33H2,1H3,(H,46,47)/t34-,40-,42-,43-/m0/s1
InChIKeyVYKFEYIIEBQIES-PURHIOBZSA-N
MW717.86 g/mol
LogP8.07
Rot. Bonds21

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

2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid (PubChem CID 167395609) has the molecular formula C44H47NO8 and a molecular weight of 717.86 g/mol. Its IUPAC name is 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid
PubChem CID167395609
Molecular FormulaC44H47NO8
Molecular Weight717.86 g/mol
Exact Mass717.33
IUPAC Name2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid
SMILESC[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CN(CC(=O)O)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C44H47NO8/c1-34(49-29-35-17-7-2-8-18-35)42(51-31-37-21-11-4-12-22-37)43(52-32-38-23-13-5-14-24-38)40(50-30-36-19-9-3-10-20-36)27-45(28-41(46)47)44(48)53-33-39-25-15-6-16-26-39/h2-26,34,40,42-43H,27-33H2,1H3,(H,46,47)/t34-,40-,42-,43-/m0/s1
InChIKeyVYKFEYIIEBQIES-PURHIOBZSA-N
XLogP8.07
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.86
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetate
CID 167395669
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
(3S,4S,5S)-5-hydroxy-1-phenyl-3,4-bis(phenylmethoxy)hexan-1-one
CID 10024186
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211
2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid
CID 23045682
[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate
CID 167144850
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid
CID 158297931
benzyl N,N-dimethylcarbamate
CID 12963450
(2R,3R)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
CID 10799879
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015

Frequently Asked Questions

What is the IUPAC name of 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid?
The IUPAC name of 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid (CID 167395609) is 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid.
What is the SMILES notation for 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid?
The canonical SMILES for 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid is C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CN(CC(=O)O)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid?
The InChIKey is VYKFEYIIEBQIES-PURHIOBZSA-N. The full InChI is InChI=1S/C44H47NO8/c1-34(49-29-35-17-7-2-8-18-35)42(51-31-37-21-11-4-12-22-37)43(52-32-38-23-13-5-14-24-38)40(50-30-36-19-9-3-10-20-36)27-45(28-41(46)47)44(48)53-33-39-25-15-6-16-26-39/h2-26,34,40,42-43H,27-33H2,1H3,(H,46,47)/t34-,40-,42-,43-/m0/s1.
What are the key properties of 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid?
2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid has a molecular weight of 717.86 g/mol, XLogP of 8.07, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid is sourced from PubChem (CID 167395609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).