(2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C20H28N2O10 — CID 101195098

IUPAC(2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCC(=O)NCc2ccccc2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C20H28N2O10/c1-11(24)22-16-13(25)7-20(19(29)30,32-18(16)17(28)14(26)9-23)31-10-15(27)21-8-12-5-3-2-4-6-12/h2-6,13-14,16-18,23,25-26,28H,7-10H2,1H3,(H,21,27)(H,22,24)(H,29,30)/t13-,14+,16+,17+,18+,20+/m0/s1
InChIKeyFTDZBLDRJUASQN-WAAZTVICSA-N
MW456.45 g/mol
LogP-2.53
Rot. Bonds10

About (2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 101195098) has the molecular formula C20H28N2O10 and a molecular weight of 456.45 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID101195098
Molecular FormulaC20H28N2O10
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Name(2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCC(=O)NCc2ccccc2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C20H28N2O10/c1-11(24)22-16-13(25)7-20(19(29)30,32-18(16)17(28)14(26)9-23)31-10-15(27)21-8-12-5-3-2-4-6-12/h2-6,13-14,16-18,23,25-26,28H,7-10H2,1H3,(H,21,27)(H,22,24)(H,29,30)/t13-,14+,16+,17+,18+,20+/m0/s1
InChIKeyFTDZBLDRJUASQN-WAAZTVICSA-N
XLogP-2.53
TPSA194.88 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 5-2.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide
CID 137321184
N-benzyl-2-((2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-((2S,3R,4S,6R)-3-hydroxy-4-(isopropyl(methyl)amino)-6-methyltetrahydro-2H-pyran-2-yloxy)-12-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3,5,7,9,11,13-hexamethyl-14-oxooxacyclotetradecan-6-yloxy)acetamide
CID 44542817
sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-[(4-fluorobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate
CID 56660021
sodium (2R,4S,5R,6R)-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2,3-difluorophenyl)methoxy]-5-[(2-fluoroacetyl)amino]-4-hydroxyoxane-2-carboxylate
CID 56663485
sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylate
CID 56670360
(2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(2-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
CID 118736815
(2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-N-[(3-fluorophenyl)methyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
CID 118736816
(2R,3R,4R,5R,6R)-5-acetamido-4-amino-N-benzyl-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
CID 118736932
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]benzamide
CID 137439858
Lacosamide-glucuronide
CID 131769969
(2s,3r,4s,5r,6s)-6-[(2s,3s,4r)-2-(Hexacosanoylamino)-3,4-Dihydroxy-Octadecoxy]-3,4,5-Trihydroxy-N-(Phenylmethyl)oxane-2-Carboxamide
CID 53245703
N-[(2S,3R)-3-hydroxy-1-{[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
CID 132473005

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 101195098) is (2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCC(=O)NCc2ccccc2)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is FTDZBLDRJUASQN-WAAZTVICSA-N. The full InChI is InChI=1S/C20H28N2O10/c1-11(24)22-16-13(25)7-20(19(29)30,32-18(16)17(28)14(26)9-23)31-10-15(27)21-8-12-5-3-2-4-6-12/h2-6,13-14,16-18,23,25-26,28H,7-10H2,1H3,(H,21,27)(H,22,24)(H,29,30)/t13-,14+,16+,17+,18+,20+/m0/s1.
What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 456.45 g/mol, XLogP of -2.53, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-5-acetamido-2-[2-(benzylamino)-2-oxoethoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 101195098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).