[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate

C15H21N3O10S — CID 166449404

IUPAC[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate
SMILESCC(=O)N[C@H]1C(NOC(=O)Nc2ccccc2)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21N3O10S/c1-8(19)16-11-13(21)12(20)10(7-26-29(23,24)25)27-14(11)18-28-15(22)17-9-5-3-2-4-6-9/h2-6,10-14,18,20-21H,7H2,1H3,(H,16,19)(H,17,22)(H,23,24,25)/t10-,11-,12-,13-,14?/m1/s1
InChIKeyIVIWIUBKPHCOMF-GNMOMJPPSA-N
MW435.41 g/mol
LogP-1.49
Rot. Bonds7

About [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate

[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate (PubChem CID 166449404) has the molecular formula C15H21N3O10S and a molecular weight of 435.41 g/mol. Its IUPAC name is [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate
PubChem CID166449404
Molecular FormulaC15H21N3O10S
Molecular Weight435.41 g/mol
Exact Mass435.09
IUPAC Name[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate
SMILESCC(=O)N[C@H]1C(NOC(=O)Nc2ccccc2)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21N3O10S/c1-8(19)16-11-13(21)12(20)10(7-26-29(23,24)25)27-14(11)18-28-15(22)17-9-5-3-2-4-6-9/h2-6,10-14,18,20-21H,7H2,1H3,(H,16,19)(H,17,22)(H,23,24,25)/t10-,11-,12-,13-,14?/m1/s1
InChIKeyIVIWIUBKPHCOMF-GNMOMJPPSA-N
XLogP-1.49
TPSA192.75 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 5-1.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 132520647
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenoxyoxan-2-yl]methyl hydrogen sulfate
CID 11596346
[(2R,3R,4R,5R)-5-acetamido-3,4-dihydroxy-6-phenoxyoxan-2-yl]methyl hydrogen sulfate
CID 102177029
[[(3R,4R,5S,6S)-3-(butanoylamino)-6-formyl-4,5-dihydroxyoxan-2-yl]amino] N-phenylcarbamate
CID 42627784
(5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate
CID 135254485
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[4-(prop-2-enoylamino)phenoxy]oxan-2-yl]methyl hydrogen sulfate
CID 72547515
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 11238652
[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate
CID 137332107
[(2R,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 154824113
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 102152598
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725
methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
CID 100973873

Frequently Asked Questions

What is the IUPAC name of [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate?
The IUPAC name of [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate (CID 166449404) is [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate.
What is the SMILES notation for [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate?
The canonical SMILES for [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate is CC(=O)N[C@H]1C(NOC(=O)Nc2ccccc2)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate?
The InChIKey is IVIWIUBKPHCOMF-GNMOMJPPSA-N. The full InChI is InChI=1S/C15H21N3O10S/c1-8(19)16-11-13(21)12(20)10(7-26-29(23,24)25)27-14(11)18-28-15(22)17-9-5-3-2-4-6-9/h2-6,10-14,18,20-21H,7H2,1H3,(H,16,19)(H,17,22)(H,23,24,25)/t10-,11-,12-,13-,14?/m1/s1.
What are the key properties of [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate?
[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate has a molecular weight of 435.41 g/mol, XLogP of -1.49, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]amino] N-phenylcarbamate is sourced from PubChem (CID 166449404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).