N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide

C12H21NO9 — CID 139821035

IUPACN-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CO)[C@@H](O)C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H21NO9/c1-4(16)13-5(2-14)7(17)10(20)12-11(21)9(19)8(18)6(3-15)22-12/h5-9,11-12,14-15,17-19,21H,2-3H2,1H3,(H,13,16)/t5-,6+,7+,8-,9-,11+,12-/m0/s1
InChIKeyQEVGZGKDGAAUOQ-AJJQFGDVSA-N
MW323.30 g/mol
LogP-4.74
Rot. Bonds6

About N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide

N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide (PubChem CID 139821035) has the molecular formula C12H21NO9 and a molecular weight of 323.30 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide
PubChem CID139821035
Molecular FormulaC12H21NO9
Molecular Weight323.30 g/mol
Exact Mass323.12
IUPAC NameN-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CO)[C@@H](O)C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H21NO9/c1-4(16)13-5(2-14)7(17)10(20)12-11(21)9(19)8(18)6(3-15)22-12/h5-9,11-12,14-15,17-19,21H,2-3H2,1H3,(H,13,16)/t5-,6+,7+,8-,9-,11+,12-/m0/s1
InChIKeyQEVGZGKDGAAUOQ-AJJQFGDVSA-N
XLogP-4.74
TPSA176.78 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.30
LogP ≤ 5-4.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide with MolForge

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Related Compounds

2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one
CID 174939812
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one
CID 91124474
(2R,3R,4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 69295078
N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70247867
N-[(1R)-1,3-dihydroxy-1-[1-hydroxy-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxypropan-2-yl]acetamide
CID 71171250
N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91851302
N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68716010
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
CID 70987444
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate
CID 158625458
N-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,5,6-tetrahydroxyhexan-2-yl]acetamide
CID 91861960
(2R,3R,4R)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 142629035
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide (CID 139821035) is N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide is CC(=O)N[C@@H](CO)[C@@H](O)C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide?
The InChIKey is QEVGZGKDGAAUOQ-AJJQFGDVSA-N. The full InChI is InChI=1S/C12H21NO9/c1-4(16)13-5(2-14)7(17)10(20)12-11(21)9(19)8(18)6(3-15)22-12/h5-9,11-12,14-15,17-19,21H,2-3H2,1H3,(H,13,16)/t5-,6+,7+,8-,9-,11+,12-/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide?
N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide has a molecular weight of 323.30 g/mol, XLogP of -4.74, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide is sourced from PubChem (CID 139821035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).