(2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide

C14H25N3O8 — CID 101211018

IUPAC(2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide
SMILESCNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O)NC(C)=O
InChIInChI=1S/C14H25N3O8/c1-6(19)16-8(13(23)15-3)5-24-14-10(17-7(2)20)12(22)11(21)9(4-18)25-14/h8-12,14,18,21-22H,4-5H2,1-3H3,(H,15,23)(H,16,19)(H,17,20)/t8-,9+,10-,11+,12+,14+/m0/s1
InChIKeyFICRCMIKBZKSNS-DLKHCFGGSA-N
MW363.37 g/mol
LogP-3.80
Rot. Bonds7

About (2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide

(2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide (PubChem CID 101211018) has the molecular formula C14H25N3O8 and a molecular weight of 363.37 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide
PubChem CID101211018
Molecular FormulaC14H25N3O8
Molecular Weight363.37 g/mol
Exact Mass363.16
IUPAC Name(2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide
SMILESCNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O)NC(C)=O
InChIInChI=1S/C14H25N3O8/c1-6(19)16-8(13(23)15-3)5-24-14-10(17-7(2)20)12(22)11(21)9(4-18)25-14/h8-12,14,18,21-22H,4-5H2,1-3H3,(H,15,23)(H,16,19)(H,17,20)/t8-,9+,10-,11+,12+,14+/m0/s1
InChIKeyFICRCMIKBZKSNS-DLKHCFGGSA-N
XLogP-3.80
TPSA166.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.37
LogP ≤ 5-3.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(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-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(methylamino)-3-oxobutoxy]oxan-3-yl]acetamide
CID 59751643
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-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide
CID 170539960
N-[(2S,3S,4R,5S,6R)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68989394

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide?
The IUPAC name of (2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide (CID 101211018) is (2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide?
The canonical SMILES for (2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide is CNC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide?
The InChIKey is FICRCMIKBZKSNS-DLKHCFGGSA-N. The full InChI is InChI=1S/C14H25N3O8/c1-6(19)16-8(13(23)15-3)5-24-14-10(17-7(2)20)12(22)11(21)9(4-18)25-14/h8-12,14,18,21-22H,4-5H2,1-3H3,(H,15,23)(H,16,19)(H,17,20)/t8-,9+,10-,11+,12+,14+/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide?
(2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide has a molecular weight of 363.37 g/mol, XLogP of -3.80, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide is sourced from PubChem (CID 101211018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).