N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide

C12H21NO7 — CID 167008838

IUPACN-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C=O)[C@@H](O[C@H](C)C(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H21NO7/c1-6(16)7(2)20-12(11(19)10(18)5-15)9(4-14)13-8(3)17/h4,7,9-12,15,18-19H,5H2,1-3H3,(H,13,17)/t7-,9+,10-,11-,12-/m1/s1
InChIKeyXHNJGVKXRVMQIY-AWHZUTQYSA-N
MW291.30 g/mol
LogP-2.23
Rot. Bonds9

About N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide

N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide (PubChem CID 167008838) has the molecular formula C12H21NO7 and a molecular weight of 291.30 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide
PubChem CID167008838
Molecular FormulaC12H21NO7
Molecular Weight291.30 g/mol
Exact Mass291.13
IUPAC NameN-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C=O)[C@@H](O[C@H](C)C(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H21NO7/c1-6(16)7(2)20-12(11(19)10(18)5-15)9(4-14)13-8(3)17/h4,7,9-12,15,18-19H,5H2,1-3H3,(H,13,17)/t7-,9+,10-,11-,12-/m1/s1
InChIKeyXHNJGVKXRVMQIY-AWHZUTQYSA-N
XLogP-2.23
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid
CID 91483280
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
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-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
CID 118543059
2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid
CID 150531123
(4R)-4-[[(2R)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 131855263
4-[2-[2-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid
CID 5224860
N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide
CID 53431984
4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid
CID 22823781
N-[4,5,6-trihydroxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
CID 5147968
[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] dihydrogen phosphate
CID 54296280

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide (CID 167008838) is N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide is CC(=O)N[C@@H](C=O)[C@@H](O[C@H](C)C(C)=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide?
The InChIKey is XHNJGVKXRVMQIY-AWHZUTQYSA-N. The full InChI is InChI=1S/C12H21NO7/c1-6(16)7(2)20-12(11(19)10(18)5-15)9(4-14)13-8(3)17/h4,7,9-12,15,18-19H,5H2,1-3H3,(H,13,17)/t7-,9+,10-,11-,12-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide?
N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide has a molecular weight of 291.30 g/mol, XLogP of -2.23, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide is sourced from PubChem (CID 167008838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).