N-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

C15H21NO6 — CID 91351931

IUPACN-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
SMILESCC(=O)N(Cc1ccccc1)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H21NO6/c1-10(19)16(7-11-5-3-2-4-6-11)12(8-17)14(21)15(22)13(20)9-18/h2-6,8,12-15,18,20-22H,7,9H2,1H3/t12-,13+,14+,15+/m0/s1
InChIKeyKPEQTNPJAPPANH-GBJTYRQASA-N
MW311.33 g/mol
LogP-1.32
Rot. Bonds8

About N-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

N-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide (PubChem CID 91351931) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is N-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
PubChem CID91351931
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC NameN-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
SMILESCC(=O)N(Cc1ccccc1)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H21NO6/c1-10(19)16(7-11-5-3-2-4-6-11)12(8-17)14(21)15(22)13(20)9-18/h2-6,8,12-15,18,20-22H,7,9H2,1H3/t12-,13+,14+,15+/m0/s1
InChIKeyKPEQTNPJAPPANH-GBJTYRQASA-N
XLogP-1.32
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The IUPAC name of N-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide (CID 91351931) is N-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide.
What is the SMILES notation for N-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The canonical SMILES for N-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide is CC(=O)N(Cc1ccccc1)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The InChIKey is KPEQTNPJAPPANH-GBJTYRQASA-N. The full InChI is InChI=1S/C15H21NO6/c1-10(19)16(7-11-5-3-2-4-6-11)12(8-17)14(21)15(22)13(20)9-18/h2-6,8,12-15,18,20-22H,7,9H2,1H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of N-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
N-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide has a molecular weight of 311.33 g/mol, XLogP of -1.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide is sourced from PubChem (CID 91351931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).