methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H39NO6 — CID 135312773

IUPACmethyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(COC[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)[C@H](C)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO6/c1-20(30)24(17-22-14-10-7-11-15-22)23(16-21-12-8-6-9-13-21)18-34-19-25(26(31)33-5)29-27(32)35-28(2,3)4/h6-15,20,23-25,30H,16-19H2,1-5H3,(H,29,32)/t20-,23-,24-,25?/m0/s1
InChIKeySRZYDDLZGAZUFQ-ZSSNFGTDSA-N
MW485.62 g/mol
LogP4.17
Rot. Bonds12

About methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 135312773) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID135312773
Molecular FormulaC28H39NO6
Molecular Weight485.62 g/mol
Exact Mass485.28
IUPAC Namemethyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(COC[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)[C@H](C)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO6/c1-20(30)24(17-22-14-10-7-11-15-22)23(16-21-12-8-6-9-13-21)18-34-19-25(26(31)33-5)29-27(32)35-28(2,3)4/h6-15,20,23-25,30H,16-19H2,1-5H3,(H,29,32)/t20-,23-,24-,25?/m0/s1
InChIKeySRZYDDLZGAZUFQ-ZSSNFGTDSA-N
XLogP4.17
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123258020
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2R,3S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 124722994
methyl (2R,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 7073093
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
4-[(2S,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 121455456
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 135312773) is methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(COC[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)[C@H](C)O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is SRZYDDLZGAZUFQ-ZSSNFGTDSA-N. The full InChI is InChI=1S/C28H39NO6/c1-20(30)24(17-22-14-10-7-11-15-22)23(16-21-12-8-6-9-13-21)18-34-19-25(26(31)33-5)29-27(32)35-28(2,3)4/h6-15,20,23-25,30H,16-19H2,1-5H3,(H,29,32)/t20-,23-,24-,25?/m0/s1.
What are the key properties of methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 485.62 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3R,4S)-2,3-dibenzyl-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 135312773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).