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

C16H21N3O7 — CID 87761979

IUPAC[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate
SMILESCCC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H21N3O7/c1-2-11(21)18-12-14(23)13(22)10(8-20)25-15(12)19-26-16(24)17-9-6-4-3-5-7-9/h3-7,10,12-14,20,22-23H,2,8H2,1H3,(H,17,24)(H,18,21)/t10-,12-,13-,14-/m1/s1
InChIKeyADGOMNHDQHIKMZ-FMKGYKFTSA-N
MW367.36 g/mol
LogP-0.44
Rot. Bonds5

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

[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate (PubChem CID 87761979) has the molecular formula C16H21N3O7 and a molecular weight of 367.36 g/mol. Its IUPAC name is [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate
PubChem CID87761979
Molecular FormulaC16H21N3O7
Molecular Weight367.36 g/mol
Exact Mass367.14
IUPAC Name[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate
SMILESCCC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H21N3O7/c1-2-11(21)18-12-14(23)13(22)10(8-20)25-15(12)19-26-16(24)17-9-6-4-3-5-7-9/h3-7,10,12-14,20,22-23H,2,8H2,1H3,(H,17,24)(H,18,21)/t10-,12-,13-,14-/m1/s1
InChIKeyADGOMNHDQHIKMZ-FMKGYKFTSA-N
XLogP-0.44
TPSA149.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'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)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate?
The IUPAC name of [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate (CID 87761979) is [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate.
What is the SMILES notation for [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate?
The canonical SMILES for [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate is CCC(=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)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate?
The InChIKey is ADGOMNHDQHIKMZ-FMKGYKFTSA-N. The full InChI is InChI=1S/C16H21N3O7/c1-2-11(21)18-12-14(23)13(22)10(8-20)25-15(12)19-26-16(24)17-9-6-4-3-5-7-9/h3-7,10,12-14,20,22-23H,2,8H2,1H3,(H,17,24)(H,18,21)/t10-,12-,13-,14-/m1/s1.
What are the key properties of [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate?
[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate has a molecular weight of 367.36 g/mol, XLogP of -0.44, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate is sourced from PubChem (CID 87761979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).