2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid

C35H40N2O8 — CID 23651519

IUPAC2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid
SMILESC[C@@H]1O[C@H](C/C=C/C(=O)NCC(=O)NCC(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H40N2O8/c1-25-33(42-22-26-12-5-2-6-13-26)35(44-24-28-16-9-4-10-17-28)34(43-23-27-14-7-3-8-15-27)29(45-25)18-11-19-30(38)36-20-31(39)37-21-32(40)41/h2-17,19,25,29,33-35H,18,20-24H2,1H3,(H,36,38)(H,37,39)(H,40,41)/b19-11+/t25-,29+,33+,34+,35+/m0/s1
InChIKeyIQAHEGBAZOHISY-ACFXGNDMSA-N
MW616.71 g/mol
LogP3.79
Rot. Bonds16

About 2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid (PubChem CID 23651519) has the molecular formula C35H40N2O8 and a molecular weight of 616.71 g/mol. Its IUPAC name is 2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid
PubChem CID23651519
Molecular FormulaC35H40N2O8
Molecular Weight616.71 g/mol
Exact Mass616.28
IUPAC Name2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid
SMILESC[C@@H]1O[C@H](C/C=C/C(=O)NCC(=O)NCC(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H40N2O8/c1-25-33(42-22-26-12-5-2-6-13-26)35(44-24-28-16-9-4-10-17-28)34(43-23-27-14-7-3-8-15-27)29(45-25)18-11-19-30(38)36-20-31(39)37-21-32(40)41/h2-17,19,25,29,33-35H,18,20-24H2,1H3,(H,36,38)(H,37,39)(H,40,41)/b19-11+/t25-,29+,33+,34+,35+/m0/s1
InChIKeyIQAHEGBAZOHISY-ACFXGNDMSA-N
XLogP3.79
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.71
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

N-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]acetamide
CID 155415771
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
(2S,3R,4R,5S,6S)-2-methyl-6-(methylsulfonylmethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 102092355
2-[3-methoxycarbonyl-5-[3-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]propoxy]phenoxy]acetic acid
CID 74025150
(2R,4R)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 59270262
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
2-[(hydroxyamino)methyl]-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 130316142

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid (CID 23651519) is 2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid is C[C@@H]1O[C@H](C/C=C/C(=O)NCC(=O)NCC(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid?
The InChIKey is IQAHEGBAZOHISY-ACFXGNDMSA-N. The full InChI is InChI=1S/C35H40N2O8/c1-25-33(42-22-26-12-5-2-6-13-26)35(44-24-28-16-9-4-10-17-28)34(43-23-27-14-7-3-8-15-27)29(45-25)18-11-19-30(38)36-20-31(39)37-21-32(40)41/h2-17,19,25,29,33-35H,18,20-24H2,1H3,(H,36,38)(H,37,39)(H,40,41)/b19-11+/t25-,29+,33+,34+,35+/m0/s1.
What are the key properties of 2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid has a molecular weight of 616.71 g/mol, XLogP of 3.79, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(E)-4-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-enoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 23651519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).