[(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate

C10H16N2O7 — CID 91474888

IUPAC[(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate
SMILESCC(=O)N[C@@H](C=O)[C@@H](OC(C)=O)[C@@H](O)[C@H](O)C(N)=O
InChIInChI=1S/C10H16N2O7/c1-4(14)12-6(3-13)9(19-5(2)15)7(16)8(17)10(11)18/h3,6-9,16-17H,1-2H3,(H2,11,18)(H,12,14)/t6-,7-,8-,9+/m0/s1
InChIKeyIMQOJUYVCLCNIN-XSPKLOCKSA-N
MW276.25 g/mol
LogP-3.17
Rot. Bonds7

About [(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate

[(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate (PubChem CID 91474888) has the molecular formula C10H16N2O7 and a molecular weight of 276.25 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate
PubChem CID91474888
Molecular FormulaC10H16N2O7
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name[(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate
SMILESCC(=O)N[C@@H](C=O)[C@@H](OC(C)=O)[C@@H](O)[C@H](O)C(N)=O
InChIInChI=1S/C10H16N2O7/c1-4(14)12-6(3-13)9(19-5(2)15)7(16)8(17)10(11)18/h3,6-9,16-17H,1-2H3,(H2,11,18)(H,12,14)/t6-,7-,8-,9+/m0/s1
InChIKeyIMQOJUYVCLCNIN-XSPKLOCKSA-N
XLogP-3.17
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-3.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
CID 118543059
[(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate
CID 101228585
(2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid
CID 91443816
[(2R,3S,4S,5R)-2,4-diacetamido-6-azido-5-hydroxy-1-oxohexan-3-yl] acetate
CID 175168067
N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide
CID 175918337
N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide
CID 167008838
[(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate
CID 90479355
[(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate
CID 131863910
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
[(E,2S,3R,4S)-4-acetamido-1,1,2-triacetyloxy-7-oxooct-5-en-3-yl] acetate
CID 101189078
[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
CID 131863701

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate (CID 91474888) is [(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate is CC(=O)N[C@@H](C=O)[C@@H](OC(C)=O)[C@@H](O)[C@H](O)C(N)=O.
What is the InChIKey of [(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate?
The InChIKey is IMQOJUYVCLCNIN-XSPKLOCKSA-N. The full InChI is InChI=1S/C10H16N2O7/c1-4(14)12-6(3-13)9(19-5(2)15)7(16)8(17)10(11)18/h3,6-9,16-17H,1-2H3,(H2,11,18)(H,12,14)/t6-,7-,8-,9+/m0/s1.
What are the key properties of [(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate?
[(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate has a molecular weight of 276.25 g/mol, XLogP of -3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate is sourced from PubChem (CID 91474888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).