benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

C55H53N2O11P — CID 168763796

IUPACbenzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESO=C(N[C@@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C55H53N2O11P/c58-53(50(57-55(60)65-38-45-25-13-4-14-26-45)41-68-69(61,66-39-46-27-15-5-16-28-46)67-40-47-29-17-6-18-30-47)56-49(54(59)64-37-44-23-11-3-12-24-44)33-48-31-32-51(62-35-42-19-7-1-8-20-42)52(34-48)63-36-43-21-9-2-10-22-43/h1-32,34,49-50H,33,35-41H2,(H,56,58)(H,57,60)/t49-,50-/m0/s1
InChIKeyLGFQMUJLWPOEJW-WLTNIFSVSA-N
MW949.01 g/mol
LogP10.47
Rot. Bonds25

About benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (PubChem CID 168763796) has the molecular formula C55H53N2O11P and a molecular weight of 949.01 g/mol. Its IUPAC name is benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
PubChem CID168763796
Molecular FormulaC55H53N2O11P
Molecular Weight949.01 g/mol
Exact Mass948.34
IUPAC Namebenzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESO=C(N[C@@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C55H53N2O11P/c58-53(50(57-55(60)65-38-45-25-13-4-14-26-45)41-68-69(61,66-39-46-27-15-5-16-28-46)67-40-47-29-17-6-18-30-47)56-49(54(59)64-37-44-23-11-3-12-24-44)33-48-31-32-51(62-35-42-19-7-1-8-20-42)52(34-48)63-36-43-21-9-2-10-22-43/h1-32,34,49-50H,33,35-41H2,(H,56,58)(H,57,60)/t49-,50-/m0/s1
InChIKeyLGFQMUJLWPOEJW-WLTNIFSVSA-N
XLogP10.47
TPSA156.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.01
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 165116866
benzyl (2S)-5-[[(2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 166028495
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
2-[[(2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanesulfonic acid
CID 166028473
benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-[[(2S)-3-(2-ethoxy-2-methyl-1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate;propanoic acid
CID 175776497
benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate
CID 165116906
benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
CID 168763780
benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate
CID 165117045
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57322937
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (CID 168763796) is benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is O=C(N[C@@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The InChIKey is LGFQMUJLWPOEJW-WLTNIFSVSA-N. The full InChI is InChI=1S/C55H53N2O11P/c58-53(50(57-55(60)65-38-45-25-13-4-14-26-45)41-68-69(61,66-39-46-27-15-5-16-28-46)67-40-47-29-17-6-18-30-47)56-49(54(59)64-37-44-23-11-3-12-24-44)33-48-31-32-51(62-35-42-19-7-1-8-20-42)52(34-48)63-36-43-21-9-2-10-22-43/h1-32,34,49-50H,33,35-41H2,(H,56,58)(H,57,60)/t49-,50-/m0/s1.
What are the key properties of benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate has a molecular weight of 949.01 g/mol, XLogP of 10.47, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 168763796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).