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

C61H63N2O15P — CID 175776497

IUPACbenzyl (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
SMILESCCC(=O)O.CCOC1(C)Oc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccc(OP(=O)(OCc4ccccc4)OCc4ccccc4)c(OCc4ccccc4)c3)C(=O)OCc3ccccc3)cc2O1
InChIInChI=1S/C58H57N2O13P.C3H6O2/c1-3-68-58(2)71-51-31-29-47(36-54(51)72-58)33-49(60-57(63)67-39-44-23-13-6-14-24-44)55(61)59-50(56(62)66-38-43-21-11-5-12-22-43)34-48-30-32-52(53(35-48)65-37-42-19-9-4-10-20-42)73-74(64,69-40-45-25-15-7-16-26-45)70-41-46-27-17-8-18-28-46;1-2-3(4)5/h4-32,35-36,49-50H,3,33-34,37-41H2,1-2H3,(H,59,61)(H,60,63);2H2,1H3,(H,4,5)/t49-,50-,58?;/m0./s1
InChIKeyFPFSAZLGGUYYNM-VAOOVSRKSA-N
MW1095.15 g/mol
LogP11.46
Rot. Bonds26

About 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

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 (PubChem CID 175776497) has the molecular formula C61H63N2O15P and a molecular weight of 1095.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID175776497
Molecular FormulaC61H63N2O15P
Molecular Weight1095.15 g/mol
Exact Mass1094.40
IUPAC Namebenzyl (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
SMILESCCC(=O)O.CCOC1(C)Oc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccc(OP(=O)(OCc4ccccc4)OCc4ccccc4)c(OCc4ccccc4)c3)C(=O)OCc3ccccc3)cc2O1
InChIInChI=1S/C58H57N2O13P.C3H6O2/c1-3-68-58(2)71-51-31-29-47(36-54(51)72-58)33-49(60-57(63)67-39-44-23-13-6-14-24-44)55(61)59-50(56(62)66-38-43-21-11-5-12-22-43)34-48-30-32-52(53(35-48)65-37-42-19-9-4-10-20-42)73-74(64,69-40-45-25-15-7-16-26-45)70-41-46-27-17-8-18-28-46;1-2-3(4)5/h4-32,35-36,49-50H,3,33-34,37-41H2,1-2H3,(H,59,61)(H,60,63);2H2,1H3,(H,4,5)/t49-,50-,58?;/m0./s1
InChIKeyFPFSAZLGGUYYNM-VAOOVSRKSA-N
XLogP11.46
TPSA212.71 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.15
LogP ≤ 511.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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 (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 168763796
2-[[(2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethanesulfonic acid
CID 166028473
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
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-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-methyl-2-[2-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]hydrazinyl]propanoate
CID 165116983
benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate
CID 165116906
benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate
CID 165117045
benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
benzyl N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55942547
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)O.CCOC1(C)Oc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccc(OP(=O)(OCc4ccccc4)OCc4ccccc4)c(OCc4ccccc4)c3)C(=O)OCc3ccccc3)cc2O1.
What is the InChIKey of 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?
The InChIKey is FPFSAZLGGUYYNM-VAOOVSRKSA-N. The full InChI is InChI=1S/C58H57N2O13P.C3H6O2/c1-3-68-58(2)71-51-31-29-47(36-54(51)72-58)33-49(60-57(63)67-39-44-23-13-6-14-24-44)55(61)59-50(56(62)66-38-43-21-11-5-12-22-43)34-48-30-32-52(53(35-48)65-37-42-19-9-4-10-20-42)73-74(64,69-40-45-25-15-7-16-26-45)70-41-46-27-17-8-18-28-46;1-2-3(4)5/h4-32,35-36,49-50H,3,33-34,37-41H2,1-2H3,(H,59,61)(H,60,63);2H2,1H3,(H,4,5)/t49-,50-,58?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 1095.15 g/mol, XLogP of 11.46, 26 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175776497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).