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

C15H21N3O7 — CID 6102785

IUPAC[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate
SMILESCC(=O)N[C@H]1C(NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-14,18-19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/t10-,11-,12-,13-,14?/m1/s1
InChIKeyBBEBTBDOQNIYPZ-GNMOMJPPSA-N
MW355.35 g/mol
LogP-1.32
Rot. Bonds5

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

[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate (PubChem CID 6102785) has the molecular formula C15H21N3O7 and a molecular weight of 355.35 g/mol. Its IUPAC name is [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate
PubChem CID6102785
Molecular FormulaC15H21N3O7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate
SMILESCC(=O)N[C@H]1C(NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-14,18-19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/t10-,11-,12-,13-,14?/m1/s1
InChIKeyBBEBTBDOQNIYPZ-GNMOMJPPSA-N
XLogP-1.32
TPSA149.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.35
LogP ≤ 5-1.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate?
The IUPAC name of [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate (CID 6102785) is [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate.
What is the SMILES notation for [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate?
The canonical SMILES for [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate is CC(=O)N[C@H]1C(NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate?
The InChIKey is BBEBTBDOQNIYPZ-GNMOMJPPSA-N. The full InChI is InChI=1S/C15H21N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-14,18-19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/t10-,11-,12-,13-,14?/m1/s1.
What are the key properties of [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate?
[[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate has a molecular weight of 355.35 g/mol, XLogP of -1.32, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate is sourced from PubChem (CID 6102785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).