[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate

C13H18N2O6 — CID 137332107

IUPAC[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate
SMILESC[C@@H]1OC(NOC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H18N2O6/c1-7-9(16)10(17)11(18)12(20-7)15-21-13(19)14-8-5-3-2-4-6-8/h2-7,9-12,15-18H,1H3,(H,14,19)/t7-,9+,10+,11-,12?/m0/s1
InChIKeyTYNIPUMWRAAEEA-AHPIHVOSSA-N
MW298.30 g/mol
LogP-0.43
Rot. Bonds3

About [[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate

[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate (PubChem CID 137332107) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is [[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate
PubChem CID137332107
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate
SMILESC[C@@H]1OC(NOC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H18N2O6/c1-7-9(16)10(17)11(18)12(20-7)15-21-13(19)14-8-5-3-2-4-6-8/h2-7,9-12,15-18H,1H3,(H,14,19)/t7-,9+,10+,11-,12?/m0/s1
InChIKeyTYNIPUMWRAAEEA-AHPIHVOSSA-N
XLogP-0.43
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 [[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate?
The IUPAC name of [[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate (CID 137332107) is [[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate.
What is the SMILES notation for [[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate?
The canonical SMILES for [[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate is C[C@@H]1OC(NOC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate?
The InChIKey is TYNIPUMWRAAEEA-AHPIHVOSSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-7-9(16)10(17)11(18)12(20-7)15-21-13(19)14-8-5-3-2-4-6-8/h2-7,9-12,15-18H,1H3,(H,14,19)/t7-,9+,10+,11-,12?/m0/s1.
What are the key properties of [[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate?
[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate has a molecular weight of 298.30 g/mol, XLogP of -0.43, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino] N-phenylcarbamate is sourced from PubChem (CID 137332107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).