2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid

C31H35NO7 — CID 134833117

IUPAC2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
SMILESCC(=O)NC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@@H]1CC(=O)O
InChIInChI=1S/C31H35NO7/c1-22(33)32-29-26(17-28(34)35)39-27(21-36-18-23-11-5-2-6-12-23)30(37-19-24-13-7-3-8-14-24)31(29)38-20-25-15-9-4-10-16-25/h2-16,26-27,29-31H,17-21H2,1H3,(H,32,33)(H,34,35)/t26-,27?,29?,30-,31?/m1/s1
InChIKeyPEYNNUAEEVHNTQ-DTQGRAJWSA-N
MW533.62 g/mol
LogP4.12
Rot. Bonds13

About 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid

2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid (PubChem CID 134833117) has the molecular formula C31H35NO7 and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
PubChem CID134833117
Molecular FormulaC31H35NO7
Molecular Weight533.62 g/mol
Exact Mass533.24
IUPAC Name2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
SMILESCC(=O)NC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@@H]1CC(=O)O
InChIInChI=1S/C31H35NO7/c1-22(33)32-29-26(17-28(34)35)39-27(21-36-18-23-11-5-2-6-12-23)30(37-19-24-13-7-3-8-14-24)31(29)38-20-25-15-9-4-10-16-25/h2-16,26-27,29-31H,17-21H2,1H3,(H,32,33)(H,34,35)/t26-,27?,29?,30-,31?/m1/s1
InChIKeyPEYNNUAEEVHNTQ-DTQGRAJWSA-N
XLogP4.12
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl-6-o-acetyl-3-o-phenylmethyl-2-[[(phenylmethoxy)carbonyl]amino]-2-deoxy-4-o-(2-o-acetyl-3-o-phenylmethyl-6-methyl-alpha-l-idop
CID 11828815
N1,N6-Di[(1S)-2-phenyl-1-(methoxycarbonyl)propyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470104
N1,N6-Di[(1S)-2-methyl-1-(benzyloxycarbonyl)propyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470105
alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
CID 44437582
Malfilamentoside B
CID 139583250
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-4-[(2S,3R,4R,6S)-3,4-dibenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-6-hydroxy-tetrahydropyran-2-yl]methyl acetate
CID 511034
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-4-[(2S,3R,4R,5S,6S)-3,4-dibenzyloxy-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-6-hydroxy-tetrahydropyran-2-yl]methyl acetate
CID 511035
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tribenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 511036
N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 313289
N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide
CID 45782820

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid (CID 134833117) is 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid is CC(=O)NC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid?
The InChIKey is PEYNNUAEEVHNTQ-DTQGRAJWSA-N. The full InChI is InChI=1S/C31H35NO7/c1-22(33)32-29-26(17-28(34)35)39-27(21-36-18-23-11-5-2-6-12-23)30(37-19-24-13-7-3-8-14-24)31(29)38-20-25-15-9-4-10-16-25/h2-16,26-27,29-31H,17-21H2,1H3,(H,32,33)(H,34,35)/t26-,27?,29?,30-,31?/m1/s1.
What are the key properties of 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid?
2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid has a molecular weight of 533.62 g/mol, XLogP of 4.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid is sourced from PubChem (CID 134833117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).