N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide

C13H24N2O7 — CID 59751643

IUPACN-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide
SMILESCNC(CO[C@H]1OC(CO)[C@H](O)[C@@H](O)C1NC(C)=O)C(C)=O
InChIInChI=1S/C13H24N2O7/c1-6(17)8(14-3)5-21-13-10(15-7(2)18)12(20)11(19)9(4-16)22-13/h8-14,16,19-20H,4-5H2,1-3H3,(H,15,18)/t8?,9?,10?,11-,12-,13-/m0/s1
InChIKeyQBDNCGQTQWLLCP-SXKHOTGSSA-N
MW320.34 g/mol
LogP-2.88
Rot. Bonds7

About N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide

N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide (PubChem CID 59751643) has the molecular formula C13H24N2O7 and a molecular weight of 320.34 g/mol. Its IUPAC name is N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide
PubChem CID59751643
Molecular FormulaC13H24N2O7
Molecular Weight320.34 g/mol
Exact Mass320.16
IUPAC NameN-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide
SMILESCNC(CO[C@H]1OC(CO)[C@H](O)[C@@H](O)C1NC(C)=O)C(C)=O
InChIInChI=1S/C13H24N2O7/c1-6(17)8(14-3)5-21-13-10(15-7(2)18)12(20)11(19)9(4-16)22-13/h8-14,16,19-20H,4-5H2,1-3H3,(H,15,18)/t8?,9?,10?,11-,12-,13-/m0/s1
InChIKeyQBDNCGQTQWLLCP-SXKHOTGSSA-N
XLogP-2.88
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 5-2.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide
CID 101211018
(2S)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide
CID 101211021
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
3-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-2,5-dimethylhexanoic acid
CID 123920099
N-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]acetamide
CID 7154571
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
N-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]acetamide
CID 89290998
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methyl-4-oxopentan-2-yl)oxyoxan-3-yl]acetamide
CID 59751648
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide
CID 170539960

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide (CID 59751643) is N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide is CNC(CO[C@H]1OC(CO)[C@H](O)[C@@H](O)C1NC(C)=O)C(C)=O.
What is the InChIKey of N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide?
The InChIKey is QBDNCGQTQWLLCP-SXKHOTGSSA-N. The full InChI is InChI=1S/C13H24N2O7/c1-6(17)8(14-3)5-21-13-10(15-7(2)18)12(20)11(19)9(4-16)22-13/h8-14,16,19-20H,4-5H2,1-3H3,(H,15,18)/t8?,9?,10?,11-,12-,13-/m0/s1.
What are the key properties of N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide?
N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide has a molecular weight of 320.34 g/mol, XLogP of -2.88, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 59751643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).