(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid

C30H33NO7 — CID 10577850

IUPAC(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1C(=O)O
InChIInChI=1S/C30H33NO7/c1-21(32)31-26-28(37-19-24-15-9-4-10-16-24)27(36-18-23-13-7-3-8-14-23)25(38-29(26)30(33)34)20-35-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3,(H,31,32)(H,33,34)/t25-,26-,27-,28-,29+/m1/s1
InChIKeyOVYLIHYWGNUIDG-JPHCZMGXSA-N
MW519.59 g/mol
LogP3.73
Rot. Bonds12

About (2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid

(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid (PubChem CID 10577850) has the molecular formula C30H33NO7 and a molecular weight of 519.59 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
PubChem CID10577850
Molecular FormulaC30H33NO7
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC Name(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1C(=O)O
InChIInChI=1S/C30H33NO7/c1-21(32)31-26-28(37-19-24-15-9-4-10-16-24)27(36-18-23-13-7-3-8-14-23)25(38-29(26)30(33)34)20-35-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3,(H,31,32)(H,33,34)/t25-,26-,27-,28-,29+/m1/s1
InChIKeyOVYLIHYWGNUIDG-JPHCZMGXSA-N
XLogP3.73
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid with MolForge

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Related Compounds

N1,N6-Di[(1S)-2-phenyl-1-(methylcarbamoyl)ethyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470115
N1,N6-Di[(1S)-2-methyl-1-(methoxycarbonyl)propyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470102
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
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
2-[2,5-Bis-benzyloxy-3,4-dihydroxy-5-(1-methoxycarbonyl-2-methyl-propylcarbamoyl)-pentanoylamino]-3-methyl-butyric acid methyl ester
CID 44367286
(2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-[4-(4-fluorophenyl)phenyl]acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-phenylmethoxyoxane-2-carboxylic acid
CID 53317392
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
(2R,3R,4R,5R)-2,5-dibenzyloxy-3,4-dihydroxy-N,N'-bis[(1S)-1-(hydroxymethyl)-2-methyl-propyl]hexanediamide
CID 470106
N1,N6-Di[(1S)-3-methyl-1-(methoxycarbonyl)butyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470107
(2R,3R,4R,5R)-2,5-dibenzyloxy-3,4-dihydroxy-N,N'-bis(2-hydroxyethyl)hexanediamide
CID 470122
5-acetamido-4-hydroxy-2-[5-oxo-5-[2-(phenylmethoxycarbonylamino)ethylamino]pentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44336502

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid (CID 10577850) is (2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The InChIKey is OVYLIHYWGNUIDG-JPHCZMGXSA-N. The full InChI is InChI=1S/C30H33NO7/c1-21(32)31-26-28(37-19-24-15-9-4-10-16-24)27(36-18-23-13-7-3-8-14-23)25(38-29(26)30(33)34)20-35-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3,(H,31,32)(H,33,34)/t25-,26-,27-,28-,29+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid has a molecular weight of 519.59 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 10577850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).