(2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C75H102N2O20 — CID 158764056

IUPAC(2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](COC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C)O)NC(=O)OC(C)(C)C.COC(=O)[C@H](CO[C@@H](C)[C@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1)NC(=O)OC(C)(C)C.C[C@H](O)[C@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1
InChIInChI=1S/2C28H39NO8.C19H24O4/c1-20(34-19-23(26(31)33-5)29-27(32)37-28(2,3)4)25(36-18-22-14-10-7-11-15-22)24(16-30)35-17-21-12-8-6-9-13-21;1-20(30)25(36-17-22-14-10-7-11-15-22)24(35-16-21-12-8-6-9-13-21)19-34-18-23(26(31)33-5)29-27(32)37-28(2,3)4;1-15(21)19(23-14-17-10-6-3-7-11-17)18(12-20)22-13-16-8-4-2-5-9-16/h2*6-15,20,23-25,30H,16-19H2,1-5H3,(H,29,32);2-11,15,18-21H,12-14H2,1H3/t2*20-,23-,24-,25-;15-,18-,19-/m000/s1
InChIKeyIPANQYBMQQIRPH-WIYIQMESSA-N
MW1351.63 g/mol
LogP9.77
Rot. Bonds37

About (2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 158764056) has the molecular formula C75H102N2O20 and a molecular weight of 1351.63 g/mol. Its IUPAC name is (2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID158764056
Molecular FormulaC75H102N2O20
Molecular Weight1351.63 g/mol
Exact Mass1350.70
IUPAC Name(2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](COC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C)O)NC(=O)OC(C)(C)C.COC(=O)[C@H](CO[C@@H](C)[C@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1)NC(=O)OC(C)(C)C.C[C@H](O)[C@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1
InChIInChI=1S/2C28H39NO8.C19H24O4/c1-20(34-19-23(26(31)33-5)29-27(32)37-28(2,3)4)25(36-18-22-14-10-7-11-15-22)24(16-30)35-17-21-12-8-6-9-13-21;1-20(30)25(36-17-22-14-10-7-11-15-22)24(35-16-21-12-8-6-9-13-21)19-34-18-23(26(31)33-5)29-27(32)37-28(2,3)4;1-15(21)19(23-14-17-10-6-3-7-11-17)18(12-20)22-13-16-8-4-2-5-9-16/h2*6-15,20,23-25,30H,16-19H2,1-5H3,(H,29,32);2-11,15,18-21H,12-14H2,1H3/t2*20-,23-,24-,25-;15-,18-,19-/m000/s1
InChIKeyIPANQYBMQQIRPH-WIYIQMESSA-N
XLogP9.77
TPSA284.02 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001351.63
LogP ≤ 59.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123538542
tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159927813
methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(2-methylprop-2-enoxy)pentan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
CID 86701296
methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135312773
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
CID 102008940
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
CID 57287716
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 158764056) is (2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](COC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C)O)NC(=O)OC(C)(C)C.COC(=O)[C@H](CO[C@@H](C)[C@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1)NC(=O)OC(C)(C)C.C[C@H](O)[C@H](OCc1ccccc1)[C@H](CO)OCc1ccccc1.
What is the InChIKey of (2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IPANQYBMQQIRPH-WIYIQMESSA-N. The full InChI is InChI=1S/2C28H39NO8.C19H24O4/c1-20(34-19-23(26(31)33-5)29-27(32)37-28(2,3)4)25(36-18-22-14-10-7-11-15-22)24(16-30)35-17-21-12-8-6-9-13-21;1-20(30)25(36-17-22-14-10-7-11-15-22)24(35-16-21-12-8-6-9-13-21)19-34-18-23(26(31)33-5)29-27(32)37-28(2,3)4;1-15(21)19(23-14-17-10-6-3-7-11-17)18(12-20)22-13-16-8-4-2-5-9-16/h2*6-15,20,23-25,30H,16-19H2,1-5H3,(H,29,32);2-11,15,18-21H,12-14H2,1H3/t2*20-,23-,24-,25-;15-,18-,19-/m000/s1.
What are the key properties of (2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1351.63 g/mol, XLogP of 9.77, 37 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2,3-bis(phenylmethoxy)pentane-1,4-diol;methyl (2S)-3-[(2S,3S,4S)-5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[(2S,3S,4S)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 158764056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).